(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

C24H38O3 — CID 59962593

IUPAC(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
SMILESC[C@@H](C[C@@H]1CO1)C1CCC2C3CC4OC45CC(O)CC[C@]5(C)C3CC[C@@]21C
InChIInChI=1S/C24H38O3/c1-14(10-16-13-26-16)18-4-5-19-17-11-21-24(27-21)12-15(25)6-9-23(24,3)20(17)7-8-22(18,19)2/h14-21,25H,4-13H2,1-3H3/t14-,15?,16+,17?,18?,19?,20?,21?,22+,23+,24?/m0/s1
InChIKeyDXPZZHJEROYCJO-OKVDSLGFSA-N
MW374.57 g/mol
LogP4.56
Rot. Bonds3

About (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

(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 (PubChem CID 59962593) has the molecular formula C24H38O3 and a molecular weight of 374.57 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID59962593
Molecular FormulaC24H38O3
Molecular Weight374.57 g/mol
Exact Mass374.28
IUPAC Name(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
SMILESC[C@@H](C[C@@H]1CO1)C1CCC2C3CC4OC45CC(O)CC[C@]5(C)C3CC[C@@]21C
InChIInChI=1S/C24H38O3/c1-14(10-16-13-26-16)18-4-5-19-17-11-21-24(27-21)12-15(25)6-9-23(24,3)20(17)7-8-22(18,19)2/h14-21,25H,4-13H2,1-3H3/t14-,15?,16+,17?,18?,19?,20?,21?,22+,23+,24?/m0/s1
InChIKeyDXPZZHJEROYCJO-OKVDSLGFSA-N
XLogP4.56
TPSA45.29 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.57
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (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 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

(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)-2,16-dimethyl-15-(6-methylheptan-2-yl)-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-ol
CID 13247303
(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
(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
(2R,5S,16R)-15-[(2R)-5-hydroxy-5-propan-2-ylhept-6-en-2-yl]-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-ol
CID 178022314
(1S,2R,5S,7R,9S,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;piperidine
CID 131715040
(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
(2R,16R)-15-[(2S)-5-azido-4-trimethylsilyloxypentan-2-yl]-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-ol
CID 59910101
(1S,2R,5R,7R,9S,11S,12S,15R,16R)-5-methoxy-2,16-dimethyl-15-[(2R)-6-methylheptan-2-yl]-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecane
CID 99600503
(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,5S,7S,9R,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-yl] formate
CID 14331625

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@@H](C[C@@H]1CO1)C1CCC2C3CC4OC45CC(O)CC[C@]5(C)C3CC[C@@]21C.
What is the InChIKey of (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?
The InChIKey is DXPZZHJEROYCJO-OKVDSLGFSA-N. The full InChI is InChI=1S/C24H38O3/c1-14(10-16-13-26-16)18-4-5-19-17-11-21-24(27-21)12-15(25)6-9-23(24,3)20(17)7-8-22(18,19)2/h14-21,25H,4-13H2,1-3H3/t14-,15?,16+,17?,18?,19?,20?,21?,22+,23+,24?/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 374.57 g/mol, XLogP of 4.56, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 59962593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).