(1R,2S,11R,12S,16S)-4-benzyl-2,15,16-trimethyl-5-oxapentacyclo[9.7.0.02,8.04,6.012,16]octadecan-15-ol

C27H38O2 — CID 88760950

IUPAC(1R,2S,11R,12S,16S)-4-benzyl-2,15,16-trimethyl-5-oxapentacyclo[9.7.0.02,8.04,6.012,16]octadecan-15-ol
SMILESCC1(O)CC[C@H]2[C@@H]3CCC4CC5OC5(Cc5ccccc5)C[C@]4(C)[C@@H]3CC[C@@]21C
InChIInChI=1S/C27H38O2/c1-24-17-27(16-18-7-5-4-6-8-18)23(29-27)15-19(24)9-10-20-21(24)11-13-25(2)22(20)12-14-26(25,3)28/h4-8,19-23,28H,9-17H2,1-3H3/t19?,20-,21-,22+,23?,24+,25+,26?,27?/m1/s1
InChIKeyMMKCNJMFBQBXLX-XDCXHBIVSA-N
MW394.60 g/mol
LogP5.77
Rot. Bonds2

About (1R,2S,11R,12S,16S)-4-benzyl-2,15,16-trimethyl-5-oxapentacyclo[9.7.0.02,8.04,6.012,16]octadecan-15-ol

(1R,2S,11R,12S,16S)-4-benzyl-2,15,16-trimethyl-5-oxapentacyclo[9.7.0.02,8.04,6.012,16]octadecan-15-ol (PubChem CID 88760950) has the molecular formula C27H38O2 and a molecular weight of 394.60 g/mol. Its IUPAC name is (1R,2S,11R,12S,16S)-4-benzyl-2,15,16-trimethyl-5-oxapentacyclo[9.7.0.02,8.04,6.012,16]octadecan-15-ol.

Molecular Properties

Compound Name(1R,2S,11R,12S,16S)-4-benzyl-2,15,16-trimethyl-5-oxapentacyclo[9.7.0.02,8.04,6.012,16]octadecan-15-ol
PubChem CID88760950
Molecular FormulaC27H38O2
Molecular Weight394.60 g/mol
Exact Mass394.29
IUPAC Name(1R,2S,11R,12S,16S)-4-benzyl-2,15,16-trimethyl-5-oxapentacyclo[9.7.0.02,8.04,6.012,16]octadecan-15-ol
SMILESCC1(O)CC[C@H]2[C@@H]3CCC4CC5OC5(Cc5ccccc5)C[C@]4(C)[C@@H]3CC[C@@]21C
InChIInChI=1S/C27H38O2/c1-24-17-27(16-18-7-5-4-6-8-18)23(29-27)15-19(24)9-10-20-21(24)11-13-25(2)22(20)12-14-26(25,3)28/h4-8,19-23,28H,9-17H2,1-3H3/t19?,20-,21-,22+,23?,24+,25+,26?,27?/m1/s1
InChIKeyMMKCNJMFBQBXLX-XDCXHBIVSA-N
XLogP5.77
TPSA32.76 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.60
LogP ≤ 55.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (1R,2S,11R,12S,16S)-4-benzyl-2,15,16-trimethyl-5-oxapentacyclo[9.7.0.02,8.04,6.012,16]octadecan-15-ol 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 (1R,2S,11R,12S,16S)-4-benzyl-2,15,16-trimethyl-5-oxapentacyclo[9.7.0.02,8.04,6.012,16]octadecan-15-ol?
The IUPAC name of (1R,2S,11R,12S,16S)-4-benzyl-2,15,16-trimethyl-5-oxapentacyclo[9.7.0.02,8.04,6.012,16]octadecan-15-ol (CID 88760950) is (1R,2S,11R,12S,16S)-4-benzyl-2,15,16-trimethyl-5-oxapentacyclo[9.7.0.02,8.04,6.012,16]octadecan-15-ol.
What is the SMILES notation for (1R,2S,11R,12S,16S)-4-benzyl-2,15,16-trimethyl-5-oxapentacyclo[9.7.0.02,8.04,6.012,16]octadecan-15-ol?
The canonical SMILES for (1R,2S,11R,12S,16S)-4-benzyl-2,15,16-trimethyl-5-oxapentacyclo[9.7.0.02,8.04,6.012,16]octadecan-15-ol is CC1(O)CC[C@H]2[C@@H]3CCC4CC5OC5(Cc5ccccc5)C[C@]4(C)[C@@H]3CC[C@@]21C.
What is the InChIKey of (1R,2S,11R,12S,16S)-4-benzyl-2,15,16-trimethyl-5-oxapentacyclo[9.7.0.02,8.04,6.012,16]octadecan-15-ol?
The InChIKey is MMKCNJMFBQBXLX-XDCXHBIVSA-N. The full InChI is InChI=1S/C27H38O2/c1-24-17-27(16-18-7-5-4-6-8-18)23(29-27)15-19(24)9-10-20-21(24)11-13-25(2)22(20)12-14-26(25,3)28/h4-8,19-23,28H,9-17H2,1-3H3/t19?,20-,21-,22+,23?,24+,25+,26?,27?/m1/s1.
What are the key properties of (1R,2S,11R,12S,16S)-4-benzyl-2,15,16-trimethyl-5-oxapentacyclo[9.7.0.02,8.04,6.012,16]octadecan-15-ol?
(1R,2S,11R,12S,16S)-4-benzyl-2,15,16-trimethyl-5-oxapentacyclo[9.7.0.02,8.04,6.012,16]octadecan-15-ol has a molecular weight of 394.60 g/mol, XLogP of 5.77, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,11R,12S,16S)-4-benzyl-2,15,16-trimethyl-5-oxapentacyclo[9.7.0.02,8.04,6.012,16]octadecan-15-ol is sourced from PubChem (CID 88760950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).