(2R,5S,7R,9S,15S,16R)-2,15,16-trimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-ol

C20H32O2 — CID 167674349

IUPAC(2R,5S,7R,9S,15S,16R)-2,15,16-trimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-ol
SMILESC[C@H]1CCC2C3C[C@@H]4O[C@@]45C[C@@H](O)CC[C@]5(C)C3CC[C@@]21C
InChIInChI=1S/C20H32O2/c1-12-4-5-15-14-10-17-20(22-17)11-13(21)6-9-19(20,3)16(14)7-8-18(12,15)2/h12-17,21H,4-11H2,1-3H3/t12-,13-,14?,15?,16?,17-,18+,19+,20-/m0/s1
InChIKeyLUNIIFWGYGOHHH-YZDPFBSASA-N
MW304.47 g/mol
LogP4.16
Rot. Bonds

About (2R,5S,7R,9S,15S,16R)-2,15,16-trimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-ol

(2R,5S,7R,9S,15S,16R)-2,15,16-trimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-ol (PubChem CID 167674349) has the molecular formula C20H32O2 and a molecular weight of 304.47 g/mol. Its IUPAC name is (2R,5S,7R,9S,15S,16R)-2,15,16-trimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-ol.

Molecular Properties

Compound Name(2R,5S,7R,9S,15S,16R)-2,15,16-trimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-ol
PubChem CID167674349
Molecular FormulaC20H32O2
Molecular Weight304.47 g/mol
Exact Mass304.24
IUPAC Name(2R,5S,7R,9S,15S,16R)-2,15,16-trimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-ol
SMILESC[C@H]1CCC2C3C[C@@H]4O[C@@]45C[C@@H](O)CC[C@]5(C)C3CC[C@@]21C
InChIInChI=1S/C20H32O2/c1-12-4-5-15-14-10-17-20(22-17)11-13(21)6-9-19(20,3)16(14)7-8-18(12,15)2/h12-17,21H,4-11H2,1-3H3/t12-,13-,14?,15?,16?,17-,18+,19+,20-/m0/s1
InChIKeyLUNIIFWGYGOHHH-YZDPFBSASA-N
XLogP4.16
TPSA32.76 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.47
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (2R,5S,7R,9S,15S,16R)-2,15,16-trimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-ol with MolForge

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Launch Full Analysis

Related Compounds

(1S,2R,5R,7S,9S,11S,12S,15S,16S)-2,16-dimethylspiro[8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecane-15,2'-oxirane]-5-ol
CID 99576205
(1R,2R,5S,7R,9S,11R,12S,15S,16R)-2,16-dimethyl-15-[(2S)-6-methylheptan-2-yl]-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-ol
CID 11887712
(1S,2R,5S,7R,9S,11S,12S,15R,16R)-15-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-ol
CID 10549741
(1S,2R,5S,7R,9S,11S,12S,15R,16R)-2,16-dimethyl-15-(6-methylheptan-2-yl)-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-ol
CID 13247303
(2R,16R)-2,16-dimethyl-15-[(2S)-1-[(2R)-oxiran-2-yl]propan-2-yl]-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-ol
CID 59962593
(1S,2R,5S,11S,12S,15R,16R)-2,16-dimethyl-15-[(2R)-6-methylheptan-2-yl]-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-ol
CID 6453234
2,16-dimethyl-15-[6,7,7,7-tetrafluoro-6-(trifluoromethyl)heptan-2-yl]-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-ol
CID 76729873
[(1R,2R,5R,7R,9S,11S,12S,15R,16S)-15-acetyloxy-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-yl] acetate
CID 125035500
(7S,9R)-15-[1-[5-hydroxy-4-(2-hydroxypropan-2-yl)oxolan-2-yl]ethyl]-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-ol
CID 23425360
[(1S,2R,11S,12S,16S)-5-fluoro-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-15-yl] acetate
CID 57373478
(1R,2S,4S,6S,8R,11R,12S,15S,16S,17R,18R,21R,23S,24S)-11,15,17,21-tetramethyl-23-oxido-5-oxa-23-azoniaheptacyclo[13.10.0.02,12.04,6.06,11.016,24.018,23]pentacosan-8-ol
CID 125113740
[(1R,2R,5R,7R,9S,11R,12R,15R,16S)-15-acetyl-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-yl] acetate
CID 125034485

Frequently Asked Questions

What is the IUPAC name of (2R,5S,7R,9S,15S,16R)-2,15,16-trimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-ol?
The IUPAC name of (2R,5S,7R,9S,15S,16R)-2,15,16-trimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-ol (CID 167674349) is (2R,5S,7R,9S,15S,16R)-2,15,16-trimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-ol.
What is the SMILES notation for (2R,5S,7R,9S,15S,16R)-2,15,16-trimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-ol?
The canonical SMILES for (2R,5S,7R,9S,15S,16R)-2,15,16-trimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-ol is C[C@H]1CCC2C3C[C@@H]4O[C@@]45C[C@@H](O)CC[C@]5(C)C3CC[C@@]21C.
What is the InChIKey of (2R,5S,7R,9S,15S,16R)-2,15,16-trimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-ol?
The InChIKey is LUNIIFWGYGOHHH-YZDPFBSASA-N. The full InChI is InChI=1S/C20H32O2/c1-12-4-5-15-14-10-17-20(22-17)11-13(21)6-9-19(20,3)16(14)7-8-18(12,15)2/h12-17,21H,4-11H2,1-3H3/t12-,13-,14?,15?,16?,17-,18+,19+,20-/m0/s1.
What are the key properties of (2R,5S,7R,9S,15S,16R)-2,15,16-trimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-ol?
(2R,5S,7R,9S,15S,16R)-2,15,16-trimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-ol has a molecular weight of 304.47 g/mol, XLogP of 4.16, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5S,7R,9S,15S,16R)-2,15,16-trimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-ol is sourced from PubChem (CID 167674349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).