(3R,9S,10R,11S,14R)-9,14-dihydroxy-14-(methoxymethyl)-3,10-dimethyl-6-propan-2-yltricyclo[9.3.0.03,7]tetradeca-1,6-dien-4-one

C21H32O4 — CID 146684040

IUPAC(3R,9S,10R,11S,14R)-9,14-dihydroxy-14-(methoxymethyl)-3,10-dimethyl-6-propan-2-yltricyclo[9.3.0.03,7]tetradeca-1,6-dien-4-one
SMILESCOC[C@@]1(O)CC[C@@H]2C1=C[C@@]1(C)C(=O)CC(C(C)C)=C1C[C@H](O)[C@@H]2C
InChIInChI=1S/C21H32O4/c1-12(2)15-8-19(23)20(4)10-17-14(6-7-21(17,24)11-25-5)13(3)18(22)9-16(15)20/h10,12-14,18,22,24H,6-9,11H2,1-5H3/t13-,14+,18+,20-,21+/m1/s1
InChIKeyHNROECGNLPWQIA-PGSXPZPXSA-N
MW348.48 g/mol
LogP3.03
Rot. Bonds3

About (3R,9S,10R,11S,14R)-9,14-dihydroxy-14-(methoxymethyl)-3,10-dimethyl-6-propan-2-yltricyclo[9.3.0.03,7]tetradeca-1,6-dien-4-one

(3R,9S,10R,11S,14R)-9,14-dihydroxy-14-(methoxymethyl)-3,10-dimethyl-6-propan-2-yltricyclo[9.3.0.03,7]tetradeca-1,6-dien-4-one (PubChem CID 146684040) has the molecular formula C21H32O4 and a molecular weight of 348.48 g/mol. Its IUPAC name is (3R,9S,10R,11S,14R)-9,14-dihydroxy-14-(methoxymethyl)-3,10-dimethyl-6-propan-2-yltricyclo[9.3.0.03,7]tetradeca-1,6-dien-4-one.

Molecular Properties

Compound Name(3R,9S,10R,11S,14R)-9,14-dihydroxy-14-(methoxymethyl)-3,10-dimethyl-6-propan-2-yltricyclo[9.3.0.03,7]tetradeca-1,6-dien-4-one
PubChem CID146684040
Molecular FormulaC21H32O4
Molecular Weight348.48 g/mol
Exact Mass348.23
IUPAC Name(3R,9S,10R,11S,14R)-9,14-dihydroxy-14-(methoxymethyl)-3,10-dimethyl-6-propan-2-yltricyclo[9.3.0.03,7]tetradeca-1,6-dien-4-one
SMILESCOC[C@@]1(O)CC[C@@H]2C1=C[C@@]1(C)C(=O)CC(C(C)C)=C1C[C@H](O)[C@@H]2C
InChIInChI=1S/C21H32O4/c1-12(2)15-8-19(23)20(4)10-17-14(6-7-21(17,24)11-25-5)13(3)18(22)9-16(15)20/h10,12-14,18,22,24H,6-9,11H2,1-5H3/t13-,14+,18+,20-,21+/m1/s1
InChIKeyHNROECGNLPWQIA-PGSXPZPXSA-N
XLogP3.03
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.48
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 (3R,9S,10R,11S,14R)-9,14-dihydroxy-14-(methoxymethyl)-3,10-dimethyl-6-propan-2-yltricyclo[9.3.0.03,7]tetradeca-1,6-dien-4-one?
The IUPAC name of (3R,9S,10R,11S,14R)-9,14-dihydroxy-14-(methoxymethyl)-3,10-dimethyl-6-propan-2-yltricyclo[9.3.0.03,7]tetradeca-1,6-dien-4-one (CID 146684040) is (3R,9S,10R,11S,14R)-9,14-dihydroxy-14-(methoxymethyl)-3,10-dimethyl-6-propan-2-yltricyclo[9.3.0.03,7]tetradeca-1,6-dien-4-one.
What is the SMILES notation for (3R,9S,10R,11S,14R)-9,14-dihydroxy-14-(methoxymethyl)-3,10-dimethyl-6-propan-2-yltricyclo[9.3.0.03,7]tetradeca-1,6-dien-4-one?
The canonical SMILES for (3R,9S,10R,11S,14R)-9,14-dihydroxy-14-(methoxymethyl)-3,10-dimethyl-6-propan-2-yltricyclo[9.3.0.03,7]tetradeca-1,6-dien-4-one is COC[C@@]1(O)CC[C@@H]2C1=C[C@@]1(C)C(=O)CC(C(C)C)=C1C[C@H](O)[C@@H]2C.
What is the InChIKey of (3R,9S,10R,11S,14R)-9,14-dihydroxy-14-(methoxymethyl)-3,10-dimethyl-6-propan-2-yltricyclo[9.3.0.03,7]tetradeca-1,6-dien-4-one?
The InChIKey is HNROECGNLPWQIA-PGSXPZPXSA-N. The full InChI is InChI=1S/C21H32O4/c1-12(2)15-8-19(23)20(4)10-17-14(6-7-21(17,24)11-25-5)13(3)18(22)9-16(15)20/h10,12-14,18,22,24H,6-9,11H2,1-5H3/t13-,14+,18+,20-,21+/m1/s1.
What are the key properties of (3R,9S,10R,11S,14R)-9,14-dihydroxy-14-(methoxymethyl)-3,10-dimethyl-6-propan-2-yltricyclo[9.3.0.03,7]tetradeca-1,6-dien-4-one?
(3R,9S,10R,11S,14R)-9,14-dihydroxy-14-(methoxymethyl)-3,10-dimethyl-6-propan-2-yltricyclo[9.3.0.03,7]tetradeca-1,6-dien-4-one has a molecular weight of 348.48 g/mol, XLogP of 3.03, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,9S,10R,11S,14R)-9,14-dihydroxy-14-(methoxymethyl)-3,10-dimethyl-6-propan-2-yltricyclo[9.3.0.03,7]tetradeca-1,6-dien-4-one is sourced from PubChem (CID 146684040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).