(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

C28H39NO4 — CID 70671281

IUPAC(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
SMILESC[C@H]([C@@H]1C=CCCC1)[C@@]12CO[C@@H](C(C)(C)C)N1C(=O)[C@@H]1CC(OCc3ccccc3)O[C@@]12C
InChIInChI=1S/C28H39NO4/c1-19(21-14-10-7-11-15-21)28-18-32-25(26(2,3)4)29(28)24(30)22-16-23(33-27(22,28)5)31-17-20-12-8-6-9-13-20/h6,8-10,12-14,19,21-23,25H,7,11,15-18H2,1-5H3/t19-,21-,22+,23?,25+,27+,28-/m1/s1
InChIKeyORHDHMSVTFKWJF-HIUWIQPDSA-N
MW453.62 g/mol
LogP5.30
Rot. Bonds5

About (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

(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 (PubChem CID 70671281) has the molecular formula C28H39NO4 and a molecular weight of 453.62 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID70671281
Molecular FormulaC28H39NO4
Molecular Weight453.62 g/mol
Exact Mass453.29
IUPAC Name(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
SMILESC[C@H]([C@@H]1C=CCCC1)[C@@]12CO[C@@H](C(C)(C)C)N1C(=O)[C@@H]1CC(OCc3ccccc3)O[C@@]12C
InChIInChI=1S/C28H39NO4/c1-19(21-14-10-7-11-15-21)28-18-32-25(26(2,3)4)29(28)24(30)22-16-23(33-27(22,28)5)31-17-20-12-8-6-9-13-20/h6,8-10,12-14,19,21-23,25H,7,11,15-18H2,1-5H3/t19-,21-,22+,23?,25+,27+,28-/m1/s1
InChIKeyORHDHMSVTFKWJF-HIUWIQPDSA-N
XLogP5.30
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.62
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@H]([C@@H]1C=CCCC1)[C@@]12CO[C@@H](C(C)(C)C)N1C(=O)[C@@H]1CC(OCc3ccccc3)O[C@@]12C.
What is the InChIKey of (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?
The InChIKey is ORHDHMSVTFKWJF-HIUWIQPDSA-N. The full InChI is InChI=1S/C28H39NO4/c1-19(21-14-10-7-11-15-21)28-18-32-25(26(2,3)4)29(28)24(30)22-16-23(33-27(22,28)5)31-17-20-12-8-6-9-13-20/h6,8-10,12-14,19,21-23,25H,7,11,15-18H2,1-5H3/t19-,21-,22+,23?,25+,27+,28-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 453.62 g/mol, XLogP of 5.30, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 70671281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).