(1S,2R,5S,8R,9S,11S,12S,15R,16R)-2,16-dimethyl-15-[(2R)-6-methylheptan-2-yl]-7-oxapentacyclo[9.7.0.02,9.05,9.012,16]octadecan-8-ol

C27H46O2 — CID 11825604

IUPAC(1S,2R,5S,8R,9S,11S,12S,15R,16R)-2,16-dimethyl-15-[(2R)-6-methylheptan-2-yl]-7-oxapentacyclo[9.7.0.02,9.05,9.012,16]octadecan-8-ol
SMILESCC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C[C@]45[C@H](CC[C@]4(C)[C@H]3CC[C@]12C)CO[C@H]5O
InChIInChI=1S/C27H46O2/c1-17(2)7-6-8-18(3)21-9-10-22-20-15-27-19(16-29-24(27)28)11-14-26(27,5)23(20)12-13-25(21,22)4/h17-24,28H,6-16H2,1-5H3/t18-,19-,20+,21-,22+,23+,24-,25-,26-,27-/m1/s1
InChIKeyKDCOKPKSWFRNOM-LNNCCXOPSA-N
MW402.66 g/mol
LogP6.66
Rot. Bonds5

About (1S,2R,5S,8R,9S,11S,12S,15R,16R)-2,16-dimethyl-15-[(2R)-6-methylheptan-2-yl]-7-oxapentacyclo[9.7.0.02,9.05,9.012,16]octadecan-8-ol

(1S,2R,5S,8R,9S,11S,12S,15R,16R)-2,16-dimethyl-15-[(2R)-6-methylheptan-2-yl]-7-oxapentacyclo[9.7.0.02,9.05,9.012,16]octadecan-8-ol (PubChem CID 11825604) has the molecular formula C27H46O2 and a molecular weight of 402.66 g/mol. Its IUPAC name is (1S,2R,5S,8R,9S,11S,12S,15R,16R)-2,16-dimethyl-15-[(2R)-6-methylheptan-2-yl]-7-oxapentacyclo[9.7.0.02,9.05,9.012,16]octadecan-8-ol.

Molecular Properties

Compound Name(1S,2R,5S,8R,9S,11S,12S,15R,16R)-2,16-dimethyl-15-[(2R)-6-methylheptan-2-yl]-7-oxapentacyclo[9.7.0.02,9.05,9.012,16]octadecan-8-ol
PubChem CID11825604
Molecular FormulaC27H46O2
Molecular Weight402.66 g/mol
Exact Mass402.35
IUPAC Name(1S,2R,5S,8R,9S,11S,12S,15R,16R)-2,16-dimethyl-15-[(2R)-6-methylheptan-2-yl]-7-oxapentacyclo[9.7.0.02,9.05,9.012,16]octadecan-8-ol
SMILESCC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C[C@]45[C@H](CC[C@]4(C)[C@H]3CC[C@]12C)CO[C@H]5O
InChIInChI=1S/C27H46O2/c1-17(2)7-6-8-18(3)21-9-10-22-20-15-27-19(16-29-24(27)28)11-14-26(27,5)23(20)12-13-25(21,22)4/h17-24,28H,6-16H2,1-5H3/t18-,19-,20+,21-,22+,23+,24-,25-,26-,27-/m1/s1
InChIKeyKDCOKPKSWFRNOM-LNNCCXOPSA-N
XLogP6.66
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.66
LogP ≤ 56.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (1S,2R,5S,8R,9S,11S,12S,15R,16R)-2,16-dimethyl-15-[(2R)-6-methylheptan-2-yl]-7-oxapentacyclo[9.7.0.02,9.05,9.012,16]octadecan-8-ol with MolForge

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

Launch Full Analysis

Related Compounds

(1S,3aS,4aR,8aR,8bS)-4a,8,8,8a-tetramethyl-1,3,3a,4,5,6,7,8b-octahydroindeno[1,2-c]furan-1-ol
CID 14527126
(+)-14,15-Epoxy-thapsan-14-ol
CID 11379426
(1R,3aS,4aS,8aS,8bS)-4a,8,8,8a-tetramethyl-1,3,3a,4,5,6,7,8b-octahydroindeno[1,2-c]furan-1-ol
CID 135020352
4a,8,8,8a-Tetramethyl-1,3,3a,4,5,6,7,8b-octahydroindeno[1,2-c]furan-1-ol
CID 14527125
4,5-Dimethyl-11-oxapentacyclo[6.5.1.13,6.02,7.09,13]pentadecan-10-ol
CID 20762821
(1R,2S)-2-methyl-4-oxatricyclo[5.2.1.02,6]decan-3-ol
CID 58143073
2-Methyl-4-oxatricyclo[5.2.1.02,6]-decan-3-ol
CID 59602256
(1S,2S)-2-methyl-4-oxatricyclo[5.2.1.02,6]decan-3-ol
CID 68254789
(3,5-Diethyl-8-methyl-8-tricyclo[5.2.1.02,6]decanyl)-methoxymethanol
CID 71026773
11-Oxapentacyclo[6.5.1.13,6.02,7.09,13]pentadecan-10-ol
CID 71054094
(10S)-11-oxapentacyclo[6.5.1.13,6.02,7.09,13]pentadecan-10-ol
CID 71176485
(2'R)-5,6-dimethylspiro[bicyclo[2.2.1]heptane-2,3'-oxolane]-2'-ol
CID 89351665

Frequently Asked Questions

What is the IUPAC name of (1S,2R,5S,8R,9S,11S,12S,15R,16R)-2,16-dimethyl-15-[(2R)-6-methylheptan-2-yl]-7-oxapentacyclo[9.7.0.02,9.05,9.012,16]octadecan-8-ol?
The IUPAC name of (1S,2R,5S,8R,9S,11S,12S,15R,16R)-2,16-dimethyl-15-[(2R)-6-methylheptan-2-yl]-7-oxapentacyclo[9.7.0.02,9.05,9.012,16]octadecan-8-ol (CID 11825604) is (1S,2R,5S,8R,9S,11S,12S,15R,16R)-2,16-dimethyl-15-[(2R)-6-methylheptan-2-yl]-7-oxapentacyclo[9.7.0.02,9.05,9.012,16]octadecan-8-ol.
What is the SMILES notation for (1S,2R,5S,8R,9S,11S,12S,15R,16R)-2,16-dimethyl-15-[(2R)-6-methylheptan-2-yl]-7-oxapentacyclo[9.7.0.02,9.05,9.012,16]octadecan-8-ol?
The canonical SMILES for (1S,2R,5S,8R,9S,11S,12S,15R,16R)-2,16-dimethyl-15-[(2R)-6-methylheptan-2-yl]-7-oxapentacyclo[9.7.0.02,9.05,9.012,16]octadecan-8-ol is CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C[C@]45[C@H](CC[C@]4(C)[C@H]3CC[C@]12C)CO[C@H]5O.
What is the InChIKey of (1S,2R,5S,8R,9S,11S,12S,15R,16R)-2,16-dimethyl-15-[(2R)-6-methylheptan-2-yl]-7-oxapentacyclo[9.7.0.02,9.05,9.012,16]octadecan-8-ol?
The InChIKey is KDCOKPKSWFRNOM-LNNCCXOPSA-N. The full InChI is InChI=1S/C27H46O2/c1-17(2)7-6-8-18(3)21-9-10-22-20-15-27-19(16-29-24(27)28)11-14-26(27,5)23(20)12-13-25(21,22)4/h17-24,28H,6-16H2,1-5H3/t18-,19-,20+,21-,22+,23+,24-,25-,26-,27-/m1/s1.
What are the key properties of (1S,2R,5S,8R,9S,11S,12S,15R,16R)-2,16-dimethyl-15-[(2R)-6-methylheptan-2-yl]-7-oxapentacyclo[9.7.0.02,9.05,9.012,16]octadecan-8-ol?
(1S,2R,5S,8R,9S,11S,12S,15R,16R)-2,16-dimethyl-15-[(2R)-6-methylheptan-2-yl]-7-oxapentacyclo[9.7.0.02,9.05,9.012,16]octadecan-8-ol has a molecular weight of 402.66 g/mol, XLogP of 6.66, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,5S,8R,9S,11S,12S,15R,16R)-2,16-dimethyl-15-[(2R)-6-methylheptan-2-yl]-7-oxapentacyclo[9.7.0.02,9.05,9.012,16]octadecan-8-ol is sourced from PubChem (CID 11825604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).