(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

C27H37NO5 — CID 70671327

IUPAC(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
SMILESCC(C)(C)[C@@H]1OC[C@]2([C@H](O)[C@@H]3C=CCCC3)N1C(=O)[C@@H]1C[C@@H](OCc3ccccc3)O[C@@]12C
InChIInChI=1S/C27H37NO5/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/h5,7-9,11-13,19-22,24,29H,6,10,14-17H2,1-4H3/t19-,20+,21+,22-,24+,26+,27-/m1/s1
InChIKeyBHPMLOQWSUDNRI-AGJGZNDISA-N
MW455.60 g/mol
LogP4.03
Rot. Bonds5

About (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

(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 (PubChem CID 70671327) has the molecular formula C27H37NO5 and a molecular weight of 455.60 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID70671327
Molecular FormulaC27H37NO5
Molecular Weight455.60 g/mol
Exact Mass455.27
IUPAC Name(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
SMILESCC(C)(C)[C@@H]1OC[C@]2([C@H](O)[C@@H]3C=CCCC3)N1C(=O)[C@@H]1C[C@@H](OCc3ccccc3)O[C@@]12C
InChIInChI=1S/C27H37NO5/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/h5,7-9,11-13,19-22,24,29H,6,10,14-17H2,1-4H3/t19-,20+,21+,22-,24+,26+,27-/m1/s1
InChIKeyBHPMLOQWSUDNRI-AGJGZNDISA-N
XLogP4.03
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.60
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(C)(C)[C@@H]1OC[C@]2([C@H](O)[C@@H]3C=CCCC3)N1C(=O)[C@@H]1C[C@@H](OCc3ccccc3)O[C@@]12C.
What is the InChIKey of (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?
The InChIKey is BHPMLOQWSUDNRI-AGJGZNDISA-N. The full InChI is InChI=1S/C27H37NO5/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/h5,7-9,11-13,19-22,24,29H,6,10,14-17H2,1-4H3/t19-,20+,21+,22-,24+,26+,27-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 455.60 g/mol, XLogP of 4.03, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 70671327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).