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

C20H32O2 — CID 89424150

IUPAC(1E,3R,9S,10R,11S,14S)-14-(hydroxymethyl)-3,10-dimethyl-6-propan-2-yltricyclo[9.3.0.03,7]tetradeca-1,6-dien-9-ol
SMILESCC(C)C1=C2C[C@H](O)[C@H](C)[C@@H]3CC[C@H](CO)/C3=C/[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/h10,12-14,16,19,21-22H,5-9,11H2,1-4H3/b17-10-/t13-,14-,16+,19+,20-/m1/s1
InChIKeyYBMMUDUUHHUHPW-KHCHIARFSA-N
MW304.47 g/mol
LogP4.08
Rot. Bonds2

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

(1E,3R,9S,10R,11S,14S)-14-(hydroxymethyl)-3,10-dimethyl-6-propan-2-yltricyclo[9.3.0.03,7]tetradeca-1,6-dien-9-ol (PubChem CID 89424150) has the molecular formula C20H32O2 and a molecular weight of 304.47 g/mol. Its IUPAC name is (1E,3R,9S,10R,11S,14S)-14-(hydroxymethyl)-3,10-dimethyl-6-propan-2-yltricyclo[9.3.0.03,7]tetradeca-1,6-dien-9-ol.

Molecular Properties

Compound Name(1E,3R,9S,10R,11S,14S)-14-(hydroxymethyl)-3,10-dimethyl-6-propan-2-yltricyclo[9.3.0.03,7]tetradeca-1,6-dien-9-ol
PubChem CID89424150
Molecular FormulaC20H32O2
Molecular Weight304.47 g/mol
Exact Mass304.24
IUPAC Name(1E,3R,9S,10R,11S,14S)-14-(hydroxymethyl)-3,10-dimethyl-6-propan-2-yltricyclo[9.3.0.03,7]tetradeca-1,6-dien-9-ol
SMILESCC(C)C1=C2C[C@H](O)[C@H](C)[C@@H]3CC[C@H](CO)/C3=C/[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/h10,12-14,16,19,21-22H,5-9,11H2,1-4H3/b17-10-/t13-,14-,16+,19+,20-/m1/s1
InChIKeyYBMMUDUUHHUHPW-KHCHIARFSA-N
XLogP4.08
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 ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1E,3R,9S,10R,11S,14S)-14-(hydroxymethyl)-3,10-dimethyl-6-propan-2-yltricyclo[9.3.0.03,7]tetradeca-1,6-dien-9-ol?
The IUPAC name of (1E,3R,9S,10R,11S,14S)-14-(hydroxymethyl)-3,10-dimethyl-6-propan-2-yltricyclo[9.3.0.03,7]tetradeca-1,6-dien-9-ol (CID 89424150) is (1E,3R,9S,10R,11S,14S)-14-(hydroxymethyl)-3,10-dimethyl-6-propan-2-yltricyclo[9.3.0.03,7]tetradeca-1,6-dien-9-ol.
What is the SMILES notation for (1E,3R,9S,10R,11S,14S)-14-(hydroxymethyl)-3,10-dimethyl-6-propan-2-yltricyclo[9.3.0.03,7]tetradeca-1,6-dien-9-ol?
The canonical SMILES for (1E,3R,9S,10R,11S,14S)-14-(hydroxymethyl)-3,10-dimethyl-6-propan-2-yltricyclo[9.3.0.03,7]tetradeca-1,6-dien-9-ol is CC(C)C1=C2C[C@H](O)[C@H](C)[C@@H]3CC[C@H](CO)/C3=C/[C@@]2(C)CC1.
What is the InChIKey of (1E,3R,9S,10R,11S,14S)-14-(hydroxymethyl)-3,10-dimethyl-6-propan-2-yltricyclo[9.3.0.03,7]tetradeca-1,6-dien-9-ol?
The InChIKey is YBMMUDUUHHUHPW-KHCHIARFSA-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/h10,12-14,16,19,21-22H,5-9,11H2,1-4H3/b17-10-/t13-,14-,16+,19+,20-/m1/s1.
What are the key properties of (1E,3R,9S,10R,11S,14S)-14-(hydroxymethyl)-3,10-dimethyl-6-propan-2-yltricyclo[9.3.0.03,7]tetradeca-1,6-dien-9-ol?
(1E,3R,9S,10R,11S,14S)-14-(hydroxymethyl)-3,10-dimethyl-6-propan-2-yltricyclo[9.3.0.03,7]tetradeca-1,6-dien-9-ol has a molecular weight of 304.47 g/mol, XLogP of 4.08, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,3R,9S,10R,11S,14S)-14-(hydroxymethyl)-3,10-dimethyl-6-propan-2-yltricyclo[9.3.0.03,7]tetradeca-1,6-dien-9-ol is sourced from PubChem (CID 89424150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).