(1E,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-5-one

C21H32O4 — CID 139587739

IUPAC(1E,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-5-one
SMILESCOC[C@@]1(O)CC[C@@H]2/C1=C\[C@@]1(C)CC(=O)C(C(C)C)=C1C[C@H](O)[C@@H]2C
InChIInChI=1S/C21H32O4/c1-12(2)19-15-8-17(22)13(3)14-6-7-21(24,11-25-5)16(14)9-20(15,4)10-18(19)23/h9,12-14,17,22,24H,6-8,10-11H2,1-5H3/b16-9+/t13-,14+,17+,20+,21+/m1/s1
InChIKeyUFGRMUDXNJXKQF-BCAUTJFVSA-N
MW348.48 g/mol
LogP3.03
Rot. Bonds3

About (1E,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-5-one

(1E,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-5-one (PubChem CID 139587739) has the molecular formula C21H32O4 and a molecular weight of 348.48 g/mol. Its IUPAC name is (1E,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-5-one.

Molecular Properties

Compound Name(1E,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-5-one
PubChem CID139587739
Molecular FormulaC21H32O4
Molecular Weight348.48 g/mol
Exact Mass348.23
IUPAC Name(1E,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-5-one
SMILESCOC[C@@]1(O)CC[C@@H]2/C1=C\[C@@]1(C)CC(=O)C(C(C)C)=C1C[C@H](O)[C@@H]2C
InChIInChI=1S/C21H32O4/c1-12(2)19-15-8-17(22)13(3)14-6-7-21(24,11-25-5)16(14)9-20(15,4)10-18(19)23/h9,12-14,17,22,24H,6-8,10-11H2,1-5H3/b16-9+/t13-,14+,17+,20+,21+/m1/s1
InChIKeyUFGRMUDXNJXKQF-BCAUTJFVSA-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'}

Analyze (1E,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-5-one with MolForge

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CID 90658313
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Frequently Asked Questions

What is the IUPAC name of (1E,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-5-one?
The IUPAC name of (1E,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-5-one (CID 139587739) is (1E,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-5-one.
What is the SMILES notation for (1E,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-5-one?
The canonical SMILES for (1E,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-5-one is COC[C@@]1(O)CC[C@@H]2/C1=C\[C@@]1(C)CC(=O)C(C(C)C)=C1C[C@H](O)[C@@H]2C.
What is the InChIKey of (1E,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-5-one?
The InChIKey is UFGRMUDXNJXKQF-BCAUTJFVSA-N. The full InChI is InChI=1S/C21H32O4/c1-12(2)19-15-8-17(22)13(3)14-6-7-21(24,11-25-5)16(14)9-20(15,4)10-18(19)23/h9,12-14,17,22,24H,6-8,10-11H2,1-5H3/b16-9+/t13-,14+,17+,20+,21+/m1/s1.
What are the key properties of (1E,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-5-one?
(1E,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-5-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 (1E,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-5-one is sourced from PubChem (CID 139587739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).