(3R,10R,11S)-14-(hydroxymethyl)-3,10-dimethyl-6-propan-2-yltricyclo[9.3.0.03,7]tetradeca-1(14),6-dien-9-ol

C20H32O2 — CID 90658198

IUPAC(3R,10R,11S)-14-(hydroxymethyl)-3,10-dimethyl-6-propan-2-yltricyclo[9.3.0.03,7]tetradeca-1(14),6-dien-9-ol
SMILESCC(C)C1=C2CC(O)[C@H](C)[C@@H]3CCC(CO)=C3C[C@@]2(C)CC1
InChIInChI=1S/C20H32O2/c1-12(2)15-7-8-20(4)10-17-14(11-21)5-6-16(17)13(3)19(22)9-18(15)20/h12-13,16,19,21-22H,5-11H2,1-4H3/t13-,16+,19?,20-/m1/s1
InChIKeyUREKQFMFIHKFME-HFEWRTIOSA-N
MW304.47 g/mol
LogP4.23
Rot. Bonds2

About (3R,10R,11S)-14-(hydroxymethyl)-3,10-dimethyl-6-propan-2-yltricyclo[9.3.0.03,7]tetradeca-1(14),6-dien-9-ol

(3R,10R,11S)-14-(hydroxymethyl)-3,10-dimethyl-6-propan-2-yltricyclo[9.3.0.03,7]tetradeca-1(14),6-dien-9-ol (PubChem CID 90658198) has the molecular formula C20H32O2 and a molecular weight of 304.47 g/mol. Its IUPAC name is (3R,10R,11S)-14-(hydroxymethyl)-3,10-dimethyl-6-propan-2-yltricyclo[9.3.0.03,7]tetradeca-1(14),6-dien-9-ol.

Molecular Properties

Compound Name(3R,10R,11S)-14-(hydroxymethyl)-3,10-dimethyl-6-propan-2-yltricyclo[9.3.0.03,7]tetradeca-1(14),6-dien-9-ol
PubChem CID90658198
Molecular FormulaC20H32O2
Molecular Weight304.47 g/mol
Exact Mass304.24
IUPAC Name(3R,10R,11S)-14-(hydroxymethyl)-3,10-dimethyl-6-propan-2-yltricyclo[9.3.0.03,7]tetradeca-1(14),6-dien-9-ol
SMILESCC(C)C1=C2CC(O)[C@H](C)[C@@H]3CCC(CO)=C3C[C@@]2(C)CC1
InChIInChI=1S/C20H32O2/c1-12(2)15-7-8-20(4)10-17-14(11-21)5-6-16(17)13(3)19(22)9-18(15)20/h12-13,16,19,21-22H,5-11H2,1-4H3/t13-,16+,19?,20-/m1/s1
InChIKeyUREKQFMFIHKFME-HFEWRTIOSA-N
XLogP4.23
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.47
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (3R,10R,11S)-14-(hydroxymethyl)-3,10-dimethyl-6-propan-2-yltricyclo[9.3.0.03,7]tetradeca-1(14),6-dien-9-ol with MolForge

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Related Compounds

Fusicocca-1,10(14)-diene-8beta,16-diol
CID 90657589
(1S,5E,9E,11R,12aS)-6,10,12a-trimethyl-1-propan-2-yl-2,4,7,8,11,12-hexahydro-1H-cyclopenta[11]annulen-11-ol
CID 10356792
Fusicocca-2,10(14)-diene-8beta-ol
CID 90658048
(3aR,9E,12R,12aS)-1-(2-hydroxypropan-2-yl)-3a,10-dimethyl-6-methylidene-3,4,5,7,8,11,12,12a-octahydrocyclopenta[11]annulen-12-ol
CID 163113530
Alterbrassicicene E
CID 156016497
(3aS,5S,6Z,9R,12aS)-3a,6-dimethyl-10-methylidene-1-propan-2-ylidene-3,4,5,8,9,11,12,12a-octahydro-2H-cyclopenta[11]annulene-5,9-diol
CID 23427248
(3aR,9Z,12R)-1-(2-hydroxypropan-2-yl)-3a,10-dimethyl-6-methylidene-2,3,4,5,7,8,11,12-octahydrocyclopenta[11]annulen-12-ol
CID 101602714
Conosiligin A
CID 156580842
(1S,9E,11R,12aS)-6,10,12a-trimethyl-1-propan-2-yl-2,4,7,8,11,12-hexahydro-1H-cyclopenta[11]annulen-11-ol
CID 162917887
(3aS,5R,6Z,9R,12aS)-3a,6-dimethyl-10-methylidene-1-propan-2-ylidene-3,4,5,8,9,11,12,12a-octahydro-2H-cyclopenta[11]annulene-5,9-diol
CID 162959114
3-(15-Hydroxypentadecyl)-2,4,4-trimethylcyclohex-2-en-1-ol
CID 90940518
Clavurol A
CID 171119632

Frequently Asked Questions

What is the IUPAC name of (3R,10R,11S)-14-(hydroxymethyl)-3,10-dimethyl-6-propan-2-yltricyclo[9.3.0.03,7]tetradeca-1(14),6-dien-9-ol?
The IUPAC name of (3R,10R,11S)-14-(hydroxymethyl)-3,10-dimethyl-6-propan-2-yltricyclo[9.3.0.03,7]tetradeca-1(14),6-dien-9-ol (CID 90658198) is (3R,10R,11S)-14-(hydroxymethyl)-3,10-dimethyl-6-propan-2-yltricyclo[9.3.0.03,7]tetradeca-1(14),6-dien-9-ol.
What is the SMILES notation for (3R,10R,11S)-14-(hydroxymethyl)-3,10-dimethyl-6-propan-2-yltricyclo[9.3.0.03,7]tetradeca-1(14),6-dien-9-ol?
The canonical SMILES for (3R,10R,11S)-14-(hydroxymethyl)-3,10-dimethyl-6-propan-2-yltricyclo[9.3.0.03,7]tetradeca-1(14),6-dien-9-ol is CC(C)C1=C2CC(O)[C@H](C)[C@@H]3CCC(CO)=C3C[C@@]2(C)CC1.
What is the InChIKey of (3R,10R,11S)-14-(hydroxymethyl)-3,10-dimethyl-6-propan-2-yltricyclo[9.3.0.03,7]tetradeca-1(14),6-dien-9-ol?
The InChIKey is UREKQFMFIHKFME-HFEWRTIOSA-N. The full InChI is InChI=1S/C20H32O2/c1-12(2)15-7-8-20(4)10-17-14(11-21)5-6-16(17)13(3)19(22)9-18(15)20/h12-13,16,19,21-22H,5-11H2,1-4H3/t13-,16+,19?,20-/m1/s1.
What are the key properties of (3R,10R,11S)-14-(hydroxymethyl)-3,10-dimethyl-6-propan-2-yltricyclo[9.3.0.03,7]tetradeca-1(14),6-dien-9-ol?
(3R,10R,11S)-14-(hydroxymethyl)-3,10-dimethyl-6-propan-2-yltricyclo[9.3.0.03,7]tetradeca-1(14),6-dien-9-ol has a molecular weight of 304.47 g/mol, XLogP of 4.23, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,10R,11S)-14-(hydroxymethyl)-3,10-dimethyl-6-propan-2-yltricyclo[9.3.0.03,7]tetradeca-1(14),6-dien-9-ol is sourced from PubChem (CID 90658198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).