(13R)-11-ethenyl-12-hydroxy-7,13-dimethyltetracyclo[6.5.1.01,5.05,14]tetradecan-4-one

C18H26O2 — CID 166855216

IUPAC(13R)-11-ethenyl-12-hydroxy-7,13-dimethyltetracyclo[6.5.1.01,5.05,14]tetradecan-4-one
SMILESC=CC1CCC2C(C)CC34C(=O)CCC3(C24)[C@@H](C)C1O
InChIInChI=1S/C18H26O2/c1-4-12-5-6-13-10(2)9-18-14(19)7-8-17(18,16(13)18)11(3)15(12)20/h4,10-13,15-16,20H,1,5-9H2,2-3H3/t10?,11-,12?,13?,15?,16?,17?,18?/m0/s1
InChIKeyFRHIENFCMKPGLK-NGCCJNRVSA-N
MW274.40 g/mol
LogP3.20
Rot. Bonds1

About (13R)-11-ethenyl-12-hydroxy-7,13-dimethyltetracyclo[6.5.1.01,5.05,14]tetradecan-4-one

(13R)-11-ethenyl-12-hydroxy-7,13-dimethyltetracyclo[6.5.1.01,5.05,14]tetradecan-4-one (PubChem CID 166855216) has the molecular formula C18H26O2 and a molecular weight of 274.40 g/mol. Its IUPAC name is (13R)-11-ethenyl-12-hydroxy-7,13-dimethyltetracyclo[6.5.1.01,5.05,14]tetradecan-4-one.

Molecular Properties

Compound Name(13R)-11-ethenyl-12-hydroxy-7,13-dimethyltetracyclo[6.5.1.01,5.05,14]tetradecan-4-one
PubChem CID166855216
Molecular FormulaC18H26O2
Molecular Weight274.40 g/mol
Exact Mass274.19
IUPAC Name(13R)-11-ethenyl-12-hydroxy-7,13-dimethyltetracyclo[6.5.1.01,5.05,14]tetradecan-4-one
SMILESC=CC1CCC2C(C)CC34C(=O)CCC3(C24)[C@@H](C)C1O
InChIInChI=1S/C18H26O2/c1-4-12-5-6-13-10(2)9-18-14(19)7-8-17(18,16(13)18)11(3)15(12)20/h4,10-13,15-16,20H,1,5-9H2,2-3H3/t10?,11-,12?,13?,15?,16?,17?,18?/m0/s1
InChIKeyFRHIENFCMKPGLK-NGCCJNRVSA-N
XLogP3.20
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.40
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (13R)-11-ethenyl-12-hydroxy-7,13-dimethyltetracyclo[6.5.1.01,5.05,14]tetradecan-4-one with MolForge

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Related Compounds

Mutilin
CID 66860774
(1S,2R,3S,4S,6R,7R,8R,14R)-4-ethenyl-3,6-dihydroxy-2,4,7,14-tetramethyl-10-methylidenetricyclo[5.4.3.01,8]tetradecan-9-one
CID 166626168
(1S,2R,3S,4S,6R,7R,8R,10E,14R)-10-(cyclopropylmethylidene)-4-ethenyl-3,6-dihydroxy-2,4,7,14-tetramethyltricyclo[5.4.3.01,8]tetradecan-9-one
CID 168281626
(1S,2R,3S,4S,6R,7R,8R,10E,14R)-10-(cyclopentylmethylidene)-4-ethenyl-3,6-dihydroxy-2,4,7,14-tetramethyltricyclo[5.4.3.01,8]tetradecan-9-one
CID 168286776
Tetracyclo[5.4.3.0(7,11)]tetradecane-2alpha-5betadiol-10-one, 1,4alpha,6,14-tetramethyl-4-vinyl-
CID 596074
(1S,2R,3S,4S,6R,7R,14R)-4-ethenyl-3,6-dihydroxy-2,4,7,14-tetramethyltricyclo[5.4.3.01,8]tetradecan-9-one
CID 155899759
(3R,3aS,4R,5R,7S,9R,9aR,12R)-5-hydroxy-3-methoxy-4,7,9,12-tetramethyl-7-vinyloctahydro-4,9a-propanocyclopenta[8]annulen-8(9H)-one
CID 21724576
(1S,1aR,3S,4S,5R,5aS,8aR,11R)-4-hydroxy-1,3,5,11-tetramethyl-3-vinyloctahydro-8H-1,5a-propanocyclopropa[d]azulen-8-one
CID 137530034
Mutiline
CID 21724544
(1S,2R,3S,4S,7R,8S,10S,14R)-4-ethenyl-10-fluoro-3-hydroxy-2,4,7,14-tetramethyltricyclo[5.4.3.01,8]tetradecan-9-one
CID 166655504
(1S,2R,3S,4S,7R,10S,14R)-4-ethenyl-10-fluoro-3-hydroxy-2,4,7,14-tetramethyltricyclo[5.4.3.01,8]tetradecan-9-one
CID 166655630
(1R,2R,3S,4S,7R,8R,10S,11S)-4-ethenyl-11-fluoro-3-hydroxy-2,4,7,8-tetramethyltetracyclo[9.2.1.01,10.07,13]tetradecan-12-one
CID 166655631

Frequently Asked Questions

What is the IUPAC name of (13R)-11-ethenyl-12-hydroxy-7,13-dimethyltetracyclo[6.5.1.01,5.05,14]tetradecan-4-one?
The IUPAC name of (13R)-11-ethenyl-12-hydroxy-7,13-dimethyltetracyclo[6.5.1.01,5.05,14]tetradecan-4-one (CID 166855216) is (13R)-11-ethenyl-12-hydroxy-7,13-dimethyltetracyclo[6.5.1.01,5.05,14]tetradecan-4-one.
What is the SMILES notation for (13R)-11-ethenyl-12-hydroxy-7,13-dimethyltetracyclo[6.5.1.01,5.05,14]tetradecan-4-one?
The canonical SMILES for (13R)-11-ethenyl-12-hydroxy-7,13-dimethyltetracyclo[6.5.1.01,5.05,14]tetradecan-4-one is C=CC1CCC2C(C)CC34C(=O)CCC3(C24)[C@@H](C)C1O.
What is the InChIKey of (13R)-11-ethenyl-12-hydroxy-7,13-dimethyltetracyclo[6.5.1.01,5.05,14]tetradecan-4-one?
The InChIKey is FRHIENFCMKPGLK-NGCCJNRVSA-N. The full InChI is InChI=1S/C18H26O2/c1-4-12-5-6-13-10(2)9-18-14(19)7-8-17(18,16(13)18)11(3)15(12)20/h4,10-13,15-16,20H,1,5-9H2,2-3H3/t10?,11-,12?,13?,15?,16?,17?,18?/m0/s1.
What are the key properties of (13R)-11-ethenyl-12-hydroxy-7,13-dimethyltetracyclo[6.5.1.01,5.05,14]tetradecan-4-one?
(13R)-11-ethenyl-12-hydroxy-7,13-dimethyltetracyclo[6.5.1.01,5.05,14]tetradecan-4-one has a molecular weight of 274.40 g/mol, XLogP of 3.20, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (13R)-11-ethenyl-12-hydroxy-7,13-dimethyltetracyclo[6.5.1.01,5.05,14]tetradecan-4-one is sourced from PubChem (CID 166855216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).