(1R,3E,5R,7S,10Z,12S,13S,14S)-1,13-dihydroxy-3,6,6,10,14-pentamethyltricyclo[10.3.0.05,7]pentadeca-3,10-dien-2-one

C20H30O3 — CID 71561554

IUPAC(1R,3E,5R,7S,10Z,12S,13S,14S)-1,13-dihydroxy-3,6,6,10,14-pentamethyltricyclo[10.3.0.05,7]pentadeca-3,10-dien-2-one
SMILESC/C1=C/[C@H]2[C@@H](O)[C@@H](C)C[C@]2(O)C(=O)/C(C)=C/[C@@H]2[C@H](CC1)C2(C)C
InChIInChI=1S/C20H30O3/c1-11-6-7-14-15(19(14,4)5)9-12(2)18(22)20(23)10-13(3)17(21)16(20)8-11/h8-9,13-17,21,23H,6-7,10H2,1-5H3/b11-8-,12-9+/t13-,14-,15+,16-,17-,20+/m0/s1
InChIKeyKFOIXAXPEKLPED-JHUHWOHYSA-N
MW318.46 g/mol
LogP3.26
Rot. Bonds

About (1R,3E,5R,7S,10Z,12S,13S,14S)-1,13-dihydroxy-3,6,6,10,14-pentamethyltricyclo[10.3.0.05,7]pentadeca-3,10-dien-2-one

(1R,3E,5R,7S,10Z,12S,13S,14S)-1,13-dihydroxy-3,6,6,10,14-pentamethyltricyclo[10.3.0.05,7]pentadeca-3,10-dien-2-one (PubChem CID 71561554) has the molecular formula C20H30O3 and a molecular weight of 318.46 g/mol. Its IUPAC name is (1R,3E,5R,7S,10Z,12S,13S,14S)-1,13-dihydroxy-3,6,6,10,14-pentamethyltricyclo[10.3.0.05,7]pentadeca-3,10-dien-2-one.

Molecular Properties

Compound Name(1R,3E,5R,7S,10Z,12S,13S,14S)-1,13-dihydroxy-3,6,6,10,14-pentamethyltricyclo[10.3.0.05,7]pentadeca-3,10-dien-2-one
PubChem CID71561554
Molecular FormulaC20H30O3
Molecular Weight318.46 g/mol
Exact Mass318.22
IUPAC Name(1R,3E,5R,7S,10Z,12S,13S,14S)-1,13-dihydroxy-3,6,6,10,14-pentamethyltricyclo[10.3.0.05,7]pentadeca-3,10-dien-2-one
SMILESC/C1=C/[C@H]2[C@@H](O)[C@@H](C)C[C@]2(O)C(=O)/C(C)=C/[C@@H]2[C@H](CC1)C2(C)C
InChIInChI=1S/C20H30O3/c1-11-6-7-14-15(19(14,4)5)9-12(2)18(22)20(23)10-13(3)17(21)16(20)8-11/h8-9,13-17,21,23H,6-7,10H2,1-5H3/b11-8-,12-9+/t13-,14-,15+,16-,17-,20+/m0/s1
InChIKeyKFOIXAXPEKLPED-JHUHWOHYSA-N
XLogP3.26
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.46
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1R,3E,5R,7S,10Z,12S,13S,14S)-1,13-dihydroxy-3,6,6,10,14-pentamethyltricyclo[10.3.0.05,7]pentadeca-3,10-dien-2-one with MolForge

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Related Compounds

(1R,3E,11S,13S,14S)-1,11,13-trihydroxy-3,6,6,14-tetramethyl-10-methylidenetricyclo[10.3.0.05,7]pentadec-3-en-2-one
CID 118701516
1-hydroxy-3,6,6,10,14-pentamethyltricyclo[10.3.0.05,7]pentadeca-3,10-diene-2,13-dione
CID 163033582
(3Z,10Z)-1-hydroxy-3,6,6,10,14-pentamethyltricyclo[10.3.0.05,7]pentadeca-3,10-diene-2,13-dione
CID 121463173
(1'R,2R,3'E,5'R,7'S,11'S,12'R,13'S,14'S)-1',11',13'-trihydroxy-3',6',6',14'-tetramethylspiro[oxirane-2,10'-tricyclo[10.3.0.05,7]pentadec-3-ene]-2'-one
CID 15225985
acetyl acetate;3,7,7-trimethylbicyclo[4.1.0]hept-2-ene
CID 174696157
(1R,2S,3aR,12E,13aS)-1,3a-dihydroxy-2,5,8,8-tetramethyl-2,3,7,10,11,13a-hexahydro-1H-cyclopenta[12]annulene-4,9-dione
CID 44537411
[(1R,2R,4R,7S,9R,10E,13R,15S,16S)-13-hydroxy-4,8,8,11,15-pentamethyl-12-oxo-3-oxatetracyclo[11.3.0.02,4.07,9]hexadec-10-en-16-yl] benzoate
CID 53355692
(1R,2S,4S,7S,9R,10E,13R,15R,16R)-13,15,16-trihydroxy-4,8,8,11,15-pentamethyl-3-oxatetracyclo[11.3.0.02,4.07,9]hexadec-10-en-12-one
CID 162934870
(1S,2E,6E)-3,7,11,11-tetramethylbicyclo[8.1.0]undeca-2,6-diene
CID 164666823
[(1R,9R,13S,14R)-9-acetyloxy-1-hydroxy-3,6,6,10,14-pentamethyl-2-oxo-13-tricyclo[10.3.0.05,7]pentadeca-3,10-dienyl] benzoate
CID 171129643
[(1R,3Z,5R,7R,9R,10Z,12S,13S,14R)-9-acetyloxy-1-hydroxy-3,6,6,10,14-pentamethyl-2-oxo-13-tricyclo[10.3.0.05,7]pentadeca-3,10-dienyl] benzoate
CID 162963652
(2Z,10Z)-5-hydroxy-3,7,11,15,15-pentamethylbicyclo[12.1.0]pentadeca-2,10-diene-4,8-dione
CID 140910279

Frequently Asked Questions

What is the IUPAC name of (1R,3E,5R,7S,10Z,12S,13S,14S)-1,13-dihydroxy-3,6,6,10,14-pentamethyltricyclo[10.3.0.05,7]pentadeca-3,10-dien-2-one?
The IUPAC name of (1R,3E,5R,7S,10Z,12S,13S,14S)-1,13-dihydroxy-3,6,6,10,14-pentamethyltricyclo[10.3.0.05,7]pentadeca-3,10-dien-2-one (CID 71561554) is (1R,3E,5R,7S,10Z,12S,13S,14S)-1,13-dihydroxy-3,6,6,10,14-pentamethyltricyclo[10.3.0.05,7]pentadeca-3,10-dien-2-one.
What is the SMILES notation for (1R,3E,5R,7S,10Z,12S,13S,14S)-1,13-dihydroxy-3,6,6,10,14-pentamethyltricyclo[10.3.0.05,7]pentadeca-3,10-dien-2-one?
The canonical SMILES for (1R,3E,5R,7S,10Z,12S,13S,14S)-1,13-dihydroxy-3,6,6,10,14-pentamethyltricyclo[10.3.0.05,7]pentadeca-3,10-dien-2-one is C/C1=C/[C@H]2[C@@H](O)[C@@H](C)C[C@]2(O)C(=O)/C(C)=C/[C@@H]2[C@H](CC1)C2(C)C.
What is the InChIKey of (1R,3E,5R,7S,10Z,12S,13S,14S)-1,13-dihydroxy-3,6,6,10,14-pentamethyltricyclo[10.3.0.05,7]pentadeca-3,10-dien-2-one?
The InChIKey is KFOIXAXPEKLPED-JHUHWOHYSA-N. The full InChI is InChI=1S/C20H30O3/c1-11-6-7-14-15(19(14,4)5)9-12(2)18(22)20(23)10-13(3)17(21)16(20)8-11/h8-9,13-17,21,23H,6-7,10H2,1-5H3/b11-8-,12-9+/t13-,14-,15+,16-,17-,20+/m0/s1.
What are the key properties of (1R,3E,5R,7S,10Z,12S,13S,14S)-1,13-dihydroxy-3,6,6,10,14-pentamethyltricyclo[10.3.0.05,7]pentadeca-3,10-dien-2-one?
(1R,3E,5R,7S,10Z,12S,13S,14S)-1,13-dihydroxy-3,6,6,10,14-pentamethyltricyclo[10.3.0.05,7]pentadeca-3,10-dien-2-one has a molecular weight of 318.46 g/mol, XLogP of 3.26, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3E,5R,7S,10Z,12S,13S,14S)-1,13-dihydroxy-3,6,6,10,14-pentamethyltricyclo[10.3.0.05,7]pentadeca-3,10-dien-2-one is sourced from PubChem (CID 71561554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).