(1R,2R,6S,7R,8S,11S,12S,14R)-6,14-dimethyl-9-methylidene-13-oxapentacyclo[9.3.2.16,8.02,7.012,14]heptadecane

C19H28O — CID 163073662

IUPAC(1R,2R,6S,7R,8S,11S,12S,14R)-6,14-dimethyl-9-methylidene-13-oxapentacyclo[9.3.2.16,8.02,7.012,14]heptadecane
SMILESC=C1C[C@@H]2CC[C@H]([C@@H]3CCC[C@@]4(C)C[C@H]1[C@@H]34)[C@@]1(C)O[C@@H]21
InChIInChI=1S/C19H28O/c1-11-9-12-6-7-15(19(3)17(12)20-19)13-5-4-8-18(2)10-14(11)16(13)18/h12-17H,1,4-10H2,2-3H3/t12-,13-,14+,15+,16+,17-,18-,19+/m0/s1
InChIKeyNPJFPWLCIWUGQC-RYNUQQTHSA-N
MW272.43 g/mol
LogP4.57
Rot. Bonds

About (1R,2R,6S,7R,8S,11S,12S,14R)-6,14-dimethyl-9-methylidene-13-oxapentacyclo[9.3.2.16,8.02,7.012,14]heptadecane

(1R,2R,6S,7R,8S,11S,12S,14R)-6,14-dimethyl-9-methylidene-13-oxapentacyclo[9.3.2.16,8.02,7.012,14]heptadecane (PubChem CID 163073662) has the molecular formula C19H28O and a molecular weight of 272.43 g/mol. Its IUPAC name is (1R,2R,6S,7R,8S,11S,12S,14R)-6,14-dimethyl-9-methylidene-13-oxapentacyclo[9.3.2.16,8.02,7.012,14]heptadecane.

Molecular Properties

Compound Name(1R,2R,6S,7R,8S,11S,12S,14R)-6,14-dimethyl-9-methylidene-13-oxapentacyclo[9.3.2.16,8.02,7.012,14]heptadecane
PubChem CID163073662
Molecular FormulaC19H28O
Molecular Weight272.43 g/mol
Exact Mass272.21
IUPAC Name(1R,2R,6S,7R,8S,11S,12S,14R)-6,14-dimethyl-9-methylidene-13-oxapentacyclo[9.3.2.16,8.02,7.012,14]heptadecane
SMILESC=C1C[C@@H]2CC[C@H]([C@@H]3CCC[C@@]4(C)C[C@H]1[C@@H]34)[C@@]1(C)O[C@@H]21
InChIInChI=1S/C19H28O/c1-11-9-12-6-7-15(19(3)17(12)20-19)13-5-4-8-18(2)10-14(11)16(13)18/h12-17H,1,4-10H2,2-3H3/t12-,13-,14+,15+,16+,17-,18-,19+/m0/s1
InChIKeyNPJFPWLCIWUGQC-RYNUQQTHSA-N
XLogP4.57
TPSA12.53 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.43
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (1R,2R,6S,7R,8S,11S,12S,14R)-6,14-dimethyl-9-methylidene-13-oxapentacyclo[9.3.2.16,8.02,7.012,14]heptadecane 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

1,4,12,12-tetramethyl-8-methylidene-11-oxatetracyclo[8.5.1.03,7.013,16]hexadecane
CID 73084164
(1R,2S,6S)-6-methylbicyclo[4.1.0]heptan-2-ol
CID 10931443
(3R,8S,9S,10R,13S,14S)-10,13-dimethyl-6-methylidene-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3-thiol
CID 141192428
CID 163046763
CID 163046763
(1S,2R,6R,7S)-8-methylidenetricyclo[5.2.1.02,6]decane
CID 13462522
(1S,2R,4S,5R,9S,11R,12R)-12-hydroxy-2,12-dimethyl-8-methylidene-3,6-dioxatetracyclo[9.3.0.02,4.05,9]tetradecan-7-one
CID 162907448
(5S,8S,9S,10S,11R,13S,14S)-11-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 162941181
(3R,4S)-4,12,12-trimethyl-9-methylidene-5-oxatricyclo[8.2.0.04,6]dodecan-3-ol
CID 22297359
(3aR,4aR,5R,8aS,9aR)-5,8a-dimethyl-3-methylidene-4,4a,5,6,7,8,9,9a-octahydro-3aH-benzo[f][1]benzofuran-2-one
CID 162926261
(9S,13S)-9,13-dimethyl-2,3,4,5,6,7,8,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 162452993
(9R,13S)-9,13-dimethyl-2,3,4,5,6,7,8,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 162452990
(5S)-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 45043693

Frequently Asked Questions

What is the IUPAC name of (1R,2R,6S,7R,8S,11S,12S,14R)-6,14-dimethyl-9-methylidene-13-oxapentacyclo[9.3.2.16,8.02,7.012,14]heptadecane?
The IUPAC name of (1R,2R,6S,7R,8S,11S,12S,14R)-6,14-dimethyl-9-methylidene-13-oxapentacyclo[9.3.2.16,8.02,7.012,14]heptadecane (CID 163073662) is (1R,2R,6S,7R,8S,11S,12S,14R)-6,14-dimethyl-9-methylidene-13-oxapentacyclo[9.3.2.16,8.02,7.012,14]heptadecane.
What is the SMILES notation for (1R,2R,6S,7R,8S,11S,12S,14R)-6,14-dimethyl-9-methylidene-13-oxapentacyclo[9.3.2.16,8.02,7.012,14]heptadecane?
The canonical SMILES for (1R,2R,6S,7R,8S,11S,12S,14R)-6,14-dimethyl-9-methylidene-13-oxapentacyclo[9.3.2.16,8.02,7.012,14]heptadecane is C=C1C[C@@H]2CC[C@H]([C@@H]3CCC[C@@]4(C)C[C@H]1[C@@H]34)[C@@]1(C)O[C@@H]21.
What is the InChIKey of (1R,2R,6S,7R,8S,11S,12S,14R)-6,14-dimethyl-9-methylidene-13-oxapentacyclo[9.3.2.16,8.02,7.012,14]heptadecane?
The InChIKey is NPJFPWLCIWUGQC-RYNUQQTHSA-N. The full InChI is InChI=1S/C19H28O/c1-11-9-12-6-7-15(19(3)17(12)20-19)13-5-4-8-18(2)10-14(11)16(13)18/h12-17H,1,4-10H2,2-3H3/t12-,13-,14+,15+,16+,17-,18-,19+/m0/s1.
What are the key properties of (1R,2R,6S,7R,8S,11S,12S,14R)-6,14-dimethyl-9-methylidene-13-oxapentacyclo[9.3.2.16,8.02,7.012,14]heptadecane?
(1R,2R,6S,7R,8S,11S,12S,14R)-6,14-dimethyl-9-methylidene-13-oxapentacyclo[9.3.2.16,8.02,7.012,14]heptadecane has a molecular weight of 272.43 g/mol, XLogP of 4.57, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,6S,7R,8S,11S,12S,14R)-6,14-dimethyl-9-methylidene-13-oxapentacyclo[9.3.2.16,8.02,7.012,14]heptadecane is sourced from PubChem (CID 163073662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).