(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

C27H35NO5 — CID 70671311

IUPAC(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
SMILESCC(C)(C)[C@@H]1OC[C@]2(C(=O)[C@@H]3C=CCCC3)N1C(=O)[C@@H]1CC(OCc3ccccc3)O[C@@]12C
InChIInChI=1S/C27H35NO5/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/h5,7-9,11-13,19-21,24H,6,10,14-17H2,1-4H3/t19-,20+,21?,24+,26+,27-/m1/s1
InChIKeySUPUXESXQIPYMT-WRXWKMFSSA-N
MW453.58 g/mol
LogP4.23
Rot. Bonds5

About (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

(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 (PubChem CID 70671311) has the molecular formula C27H35NO5 and a molecular weight of 453.58 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID70671311
Molecular FormulaC27H35NO5
Molecular Weight453.58 g/mol
Exact Mass453.25
IUPAC Name(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
SMILESCC(C)(C)[C@@H]1OC[C@]2(C(=O)[C@@H]3C=CCCC3)N1C(=O)[C@@H]1CC(OCc3ccccc3)O[C@@]12C
InChIInChI=1S/C27H35NO5/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/h5,7-9,11-13,19-21,24H,6,10,14-17H2,1-4H3/t19-,20+,21?,24+,26+,27-/m1/s1
InChIKeySUPUXESXQIPYMT-WRXWKMFSSA-N
XLogP4.23
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.58
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(C)(C)[C@@H]1OC[C@]2(C(=O)[C@@H]3C=CCCC3)N1C(=O)[C@@H]1CC(OCc3ccccc3)O[C@@]12C.
What is the InChIKey of (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?
The InChIKey is SUPUXESXQIPYMT-WRXWKMFSSA-N. The full InChI is InChI=1S/C27H35NO5/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/h5,7-9,11-13,19-21,24H,6,10,14-17H2,1-4H3/t19-,20+,21?,24+,26+,27-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 453.58 g/mol, XLogP of 4.23, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 70671311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).