(1R,2S,6R,9S)-9-tert-butyl-1-[(R)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-2-methyl-4-phenylmethoxy-3,10-dioxa-8-azatricyclo[6.3.0.02,6]undecan-7-one;(1S,2S,6R,9S)-9-tert-butyl-2-methyl-7-oxo-4-phenylmethoxy-3,10-dioxa-8-azatricyclo[6.3.0.02,6]undecane-1-carbaldehyde;methane

C50H72N2O10 — CID 158897156

IUPAC(1R,2S,6R,9S)-9-tert-butyl-1-[(R)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-2-methyl-4-phenylmethoxy-3,10-dioxa-8-azatricyclo[6.3.0.02,6]undecan-7-one;(1S,2S,6R,9S)-9-tert-butyl-2-methyl-7-oxo-4-phenylmethoxy-3,10-dioxa-8-azatricyclo[6.3.0.02,6]undecane-1-carbaldehyde;methane
SMILESC.C.CC(C)(C)[C@@H]1OC[C@]2(C=O)N1C(=O)[C@@H]1CC(OCc3ccccc3)O[C@@]12C.CC(C)(C)[C@@H]1OC[C@]2([C@H](O)[C@@H]3C=CCCC3)N1C(=O)[C@@H]1CC(OCc3ccccc3)O[C@@]12C
InChIInChI=1S/C27H37NO5.C21H27NO5.2CH4/c1-25(2,3)24-28-23(30)20-15-21(31-16-18-11-7-5-8-12-18)33-26(20,4)27(28,17-32-24)22(29)19-13-9-6-10-14-19;1-19(2,3)18-22-17(24)15-10-16(25-11-14-8-6-5-7-9-14)27-20(15,4)21(22,12-23)13-26-18;;/h5,7-9,11-13,19-22,24,29H,6,10,14-17H2,1-4H3;5-9,12,15-16,18H,10-11,13H2,1-4H3;2*1H4/t19-,20+,21?,22-,24+,26+,27-;15-,16?,18-,20-,21-;;/m10../s1
InChIKeyJEZADJJNGOTTID-SXZROBAOSA-N
MW861.13 g/mol
LogP7.80
Rot. Bonds9

About (1R,2S,6R,9S)-9-tert-butyl-1-[(R)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-2-methyl-4-phenylmethoxy-3,10-dioxa-8-azatricyclo[6.3.0.02,6]undecan-7-one;(1S,2S,6R,9S)-9-tert-butyl-2-methyl-7-oxo-4-phenylmethoxy-3,10-dioxa-8-azatricyclo[6.3.0.02,6]undecane-1-carbaldehyde;methane

(1R,2S,6R,9S)-9-tert-butyl-1-[(R)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-2-methyl-4-phenylmethoxy-3,10-dioxa-8-azatricyclo[6.3.0.02,6]undecan-7-one;(1S,2S,6R,9S)-9-tert-butyl-2-methyl-7-oxo-4-phenylmethoxy-3,10-dioxa-8-azatricyclo[6.3.0.02,6]undecane-1-carbaldehyde;methane (PubChem CID 158897156) has the molecular formula C50H72N2O10 and a molecular weight of 861.13 g/mol. Its IUPAC name is (1R,2S,6R,9S)-9-tert-butyl-1-[(R)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-2-methyl-4-phenylmethoxy-3,10-dioxa-8-azatricyclo[6.3.0.02,6]undecan-7-one;(1S,2S,6R,9S)-9-tert-butyl-2-methyl-7-oxo-4-phenylmethoxy-3,10-dioxa-8-azatricyclo[6.3.0.02,6]undecane-1-carbaldehyde;methane.

Molecular Properties

Compound Name(1R,2S,6R,9S)-9-tert-butyl-1-[(R)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-2-methyl-4-phenylmethoxy-3,10-dioxa-8-azatricyclo[6.3.0.02,6]undecan-7-one;(1S,2S,6R,9S)-9-tert-butyl-2-methyl-7-oxo-4-phenylmethoxy-3,10-dioxa-8-azatricyclo[6.3.0.02,6]undecane-1-carbaldehyde;methane
PubChem CID158897156
Molecular FormulaC50H72N2O10
Molecular Weight861.13 g/mol
Exact Mass860.52
IUPAC Name(1R,2S,6R,9S)-9-tert-butyl-1-[(R)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-2-methyl-4-phenylmethoxy-3,10-dioxa-8-azatricyclo[6.3.0.02,6]undecan-7-one;(1S,2S,6R,9S)-9-tert-butyl-2-methyl-7-oxo-4-phenylmethoxy-3,10-dioxa-8-azatricyclo[6.3.0.02,6]undecane-1-carbaldehyde;methane
SMILESC.C.CC(C)(C)[C@@H]1OC[C@]2(C=O)N1C(=O)[C@@H]1CC(OCc3ccccc3)O[C@@]12C.CC(C)(C)[C@@H]1OC[C@]2([C@H](O)[C@@H]3C=CCCC3)N1C(=O)[C@@H]1CC(OCc3ccccc3)O[C@@]12C
InChIInChI=1S/C27H37NO5.C21H27NO5.2CH4/c1-25(2,3)24-28-23(30)20-15-21(31-16-18-11-7-5-8-12-18)33-26(20,4)27(28,17-32-24)22(29)19-13-9-6-10-14-19;1-19(2,3)18-22-17(24)15-10-16(25-11-14-8-6-5-7-9-14)27-20(15,4)21(22,12-23)13-26-18;;/h5,7-9,11-13,19-22,24,29H,6,10,14-17H2,1-4H3;5-9,12,15-16,18H,10-11,13H2,1-4H3;2*1H4/t19-,20+,21?,22-,24+,26+,27-;15-,16?,18-,20-,21-;;/m10../s1
InChIKeyJEZADJJNGOTTID-SXZROBAOSA-N
XLogP7.80
TPSA133.30 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500861.13
LogP ≤ 57.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (1R,2S,6R,9S)-9-tert-butyl-1-[(R)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-2-methyl-4-phenylmethoxy-3,10-dioxa-8-azatricyclo[6.3.0.02,6]undecan-7-one;(1S,2S,6R,9S)-9-tert-butyl-2-methyl-7-oxo-4-phenylmethoxy-3,10-dioxa-8-azatricyclo[6.3.0.02,6]undecane-1-carbaldehyde;methane with MolForge

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Related Compounds

(1S,2S,4R,6R,9S)-9-tert-butyl-2-methyl-7-oxo-4-phenylmethoxy-3,10-dioxa-8-azatricyclo[6.3.0.02,6]undecane-1-carbaldehyde
CID 16724818
(1R,2S,4R,6R,9S)-9-tert-butyl-1-[(R)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-2-methyl-4-phenylmethoxy-3,10-dioxa-8-azatricyclo[6.3.0.02,6]undecan-7-one
CID 16724936
(1S,2S,6R,9S)-9-tert-butyl-N,N,2-trimethyl-7-oxo-4-phenylmethoxy-3,10-dioxa-8-azatricyclo[6.3.0.02,6]undecane-1-carboxamide
CID 58249752
(1R,2S,6R,9S)-9-tert-butyl-1-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-2-methyl-4-phenylmethoxy-3,10-dioxa-8-azatricyclo[6.3.0.02,6]undecan-7-one
CID 70671277
(1R,2S,6R,9S)-9-tert-butyl-1-[(R)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-2-methyl-4-phenylmethoxy-3,10-dioxa-8-azatricyclo[6.3.0.02,6]undecan-7-one
CID 70671278
(1S,2S,6R,9S)-9-tert-butyl-1-[(1S)-1-[(1S)-cyclohex-2-en-1-yl]ethyl]-2-methyl-4-phenylmethoxy-3,10-dioxa-8-azatricyclo[6.3.0.02,6]undecan-7-one
CID 70671280
(1S,2S,6R,9S)-9-tert-butyl-1-[(1R)-1-[(1S)-cyclohex-2-en-1-yl]ethyl]-2-methyl-4-phenylmethoxy-3,10-dioxa-8-azatricyclo[6.3.0.02,6]undecan-7-one
CID 70671281
(1S,2S,6R,9S)-9-tert-butyl-1-[(1S)-cyclohex-2-ene-1-carbonyl]-2-methyl-4-phenylmethoxy-3,10-dioxa-8-azatricyclo[6.3.0.02,6]undecan-7-one
CID 70671311
(1S,2S,6R,9S)-9-tert-butyl-2-methyl-7-oxo-4-phenylmethoxy-3,10-dioxa-8-azatricyclo[6.3.0.02,6]undecane-1-carboxylic acid
CID 70671313
(1R,2S,4S,6R,9S)-9-tert-butyl-1-[(R)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-2-methyl-4-phenylmethoxy-3,10-dioxa-8-azatricyclo[6.3.0.02,6]undecan-7-one
CID 70671327
(1R,2S,4S,6R,9S)-9-tert-butyl-1-[(R)-[(1R)-cyclohex-2-en-1-yl]-hydroxymethyl]-2-methyl-4-phenylmethoxy-3,10-dioxa-8-azatricyclo[6.3.0.02,6]undecan-7-one
CID 70671341
(1R,2S,4R,6R,9S)-9-tert-butyl-1-[(R)-[(1R)-cyclohex-2-en-1-yl]-hydroxymethyl]-2-methyl-4-phenylmethoxy-3,10-dioxa-8-azatricyclo[6.3.0.02,6]undecan-7-one
CID 70671344

Frequently Asked Questions

What is the IUPAC name of (1R,2S,6R,9S)-9-tert-butyl-1-[(R)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-2-methyl-4-phenylmethoxy-3,10-dioxa-8-azatricyclo[6.3.0.02,6]undecan-7-one;(1S,2S,6R,9S)-9-tert-butyl-2-methyl-7-oxo-4-phenylmethoxy-3,10-dioxa-8-azatricyclo[6.3.0.02,6]undecane-1-carbaldehyde;methane?
The IUPAC name of (1R,2S,6R,9S)-9-tert-butyl-1-[(R)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-2-methyl-4-phenylmethoxy-3,10-dioxa-8-azatricyclo[6.3.0.02,6]undecan-7-one;(1S,2S,6R,9S)-9-tert-butyl-2-methyl-7-oxo-4-phenylmethoxy-3,10-dioxa-8-azatricyclo[6.3.0.02,6]undecane-1-carbaldehyde;methane (CID 158897156) is (1R,2S,6R,9S)-9-tert-butyl-1-[(R)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-2-methyl-4-phenylmethoxy-3,10-dioxa-8-azatricyclo[6.3.0.02,6]undecan-7-one;(1S,2S,6R,9S)-9-tert-butyl-2-methyl-7-oxo-4-phenylmethoxy-3,10-dioxa-8-azatricyclo[6.3.0.02,6]undecane-1-carbaldehyde;methane.
What is the SMILES notation for (1R,2S,6R,9S)-9-tert-butyl-1-[(R)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-2-methyl-4-phenylmethoxy-3,10-dioxa-8-azatricyclo[6.3.0.02,6]undecan-7-one;(1S,2S,6R,9S)-9-tert-butyl-2-methyl-7-oxo-4-phenylmethoxy-3,10-dioxa-8-azatricyclo[6.3.0.02,6]undecane-1-carbaldehyde;methane?
The canonical SMILES for (1R,2S,6R,9S)-9-tert-butyl-1-[(R)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-2-methyl-4-phenylmethoxy-3,10-dioxa-8-azatricyclo[6.3.0.02,6]undecan-7-one;(1S,2S,6R,9S)-9-tert-butyl-2-methyl-7-oxo-4-phenylmethoxy-3,10-dioxa-8-azatricyclo[6.3.0.02,6]undecane-1-carbaldehyde;methane is C.C.CC(C)(C)[C@@H]1OC[C@]2(C=O)N1C(=O)[C@@H]1CC(OCc3ccccc3)O[C@@]12C.CC(C)(C)[C@@H]1OC[C@]2([C@H](O)[C@@H]3C=CCCC3)N1C(=O)[C@@H]1CC(OCc3ccccc3)O[C@@]12C.
What is the InChIKey of (1R,2S,6R,9S)-9-tert-butyl-1-[(R)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-2-methyl-4-phenylmethoxy-3,10-dioxa-8-azatricyclo[6.3.0.02,6]undecan-7-one;(1S,2S,6R,9S)-9-tert-butyl-2-methyl-7-oxo-4-phenylmethoxy-3,10-dioxa-8-azatricyclo[6.3.0.02,6]undecane-1-carbaldehyde;methane?
The InChIKey is JEZADJJNGOTTID-SXZROBAOSA-N. The full InChI is InChI=1S/C27H37NO5.C21H27NO5.2CH4/c1-25(2,3)24-28-23(30)20-15-21(31-16-18-11-7-5-8-12-18)33-26(20,4)27(28,17-32-24)22(29)19-13-9-6-10-14-19;1-19(2,3)18-22-17(24)15-10-16(25-11-14-8-6-5-7-9-14)27-20(15,4)21(22,12-23)13-26-18;;/h5,7-9,11-13,19-22,24,29H,6,10,14-17H2,1-4H3;5-9,12,15-16,18H,10-11,13H2,1-4H3;2*1H4/t19-,20+,21?,22-,24+,26+,27-;15-,16?,18-,20-,21-;;/m10../s1.
What are the key properties of (1R,2S,6R,9S)-9-tert-butyl-1-[(R)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-2-methyl-4-phenylmethoxy-3,10-dioxa-8-azatricyclo[6.3.0.02,6]undecan-7-one;(1S,2S,6R,9S)-9-tert-butyl-2-methyl-7-oxo-4-phenylmethoxy-3,10-dioxa-8-azatricyclo[6.3.0.02,6]undecane-1-carbaldehyde;methane?
(1R,2S,6R,9S)-9-tert-butyl-1-[(R)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-2-methyl-4-phenylmethoxy-3,10-dioxa-8-azatricyclo[6.3.0.02,6]undecan-7-one;(1S,2S,6R,9S)-9-tert-butyl-2-methyl-7-oxo-4-phenylmethoxy-3,10-dioxa-8-azatricyclo[6.3.0.02,6]undecane-1-carbaldehyde;methane has a molecular weight of 861.13 g/mol, XLogP of 7.80, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,6R,9S)-9-tert-butyl-1-[(R)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-2-methyl-4-phenylmethoxy-3,10-dioxa-8-azatricyclo[6.3.0.02,6]undecan-7-one;(1S,2S,6R,9S)-9-tert-butyl-2-methyl-7-oxo-4-phenylmethoxy-3,10-dioxa-8-azatricyclo[6.3.0.02,6]undecane-1-carbaldehyde;methane is sourced from PubChem (CID 158897156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).