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

C21H34O4 — CID 139588548

IUPAC(1E,3R,4S,9S,10R,11S,14R)-14-(methoxymethyl)-3,10-dimethyl-6-propan-2-yltricyclo[9.3.0.03,7]tetradeca-1,6-diene-4,9,14-triol
SMILESCOC[C@@]1(O)CC[C@@H]2/C1=C\[C@]1(C)C(=C(C(C)C)C[C@@H]1O)C[C@H](O)[C@@H]2C
InChIInChI=1S/C21H34O4/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/h10,12-14,18-19,22-24H,6-9,11H2,1-5H3/b17-10+/t13-,14+,18+,19+,20-,21+/m1/s1
InChIKeyLJCHDOYLNWEGEZ-DFDBWPMISA-N
MW350.50 g/mol
LogP2.82
Rot. Bonds3

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

(1E,3R,4S,9S,10R,11S,14R)-14-(methoxymethyl)-3,10-dimethyl-6-propan-2-yltricyclo[9.3.0.03,7]tetradeca-1,6-diene-4,9,14-triol (PubChem CID 139588548) has the molecular formula C21H34O4 and a molecular weight of 350.50 g/mol. Its IUPAC name is (1E,3R,4S,9S,10R,11S,14R)-14-(methoxymethyl)-3,10-dimethyl-6-propan-2-yltricyclo[9.3.0.03,7]tetradeca-1,6-diene-4,9,14-triol.

Molecular Properties

Compound Name(1E,3R,4S,9S,10R,11S,14R)-14-(methoxymethyl)-3,10-dimethyl-6-propan-2-yltricyclo[9.3.0.03,7]tetradeca-1,6-diene-4,9,14-triol
PubChem CID139588548
Molecular FormulaC21H34O4
Molecular Weight350.50 g/mol
Exact Mass350.25
IUPAC Name(1E,3R,4S,9S,10R,11S,14R)-14-(methoxymethyl)-3,10-dimethyl-6-propan-2-yltricyclo[9.3.0.03,7]tetradeca-1,6-diene-4,9,14-triol
SMILESCOC[C@@]1(O)CC[C@@H]2/C1=C\[C@]1(C)C(=C(C(C)C)C[C@@H]1O)C[C@H](O)[C@@H]2C
InChIInChI=1S/C21H34O4/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/h10,12-14,18-19,22-24H,6-9,11H2,1-5H3/b17-10+/t13-,14+,18+,19+,20-,21+/m1/s1
InChIKeyLJCHDOYLNWEGEZ-DFDBWPMISA-N
XLogP2.82
TPSA69.92 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.50
LogP ≤ 52.82
H-Bond Donors ≤ 53
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 (1E,3R,4S,9S,10R,11S,14R)-14-(methoxymethyl)-3,10-dimethyl-6-propan-2-yltricyclo[9.3.0.03,7]tetradeca-1,6-diene-4,9,14-triol?
The IUPAC name of (1E,3R,4S,9S,10R,11S,14R)-14-(methoxymethyl)-3,10-dimethyl-6-propan-2-yltricyclo[9.3.0.03,7]tetradeca-1,6-diene-4,9,14-triol (CID 139588548) is (1E,3R,4S,9S,10R,11S,14R)-14-(methoxymethyl)-3,10-dimethyl-6-propan-2-yltricyclo[9.3.0.03,7]tetradeca-1,6-diene-4,9,14-triol.
What is the SMILES notation for (1E,3R,4S,9S,10R,11S,14R)-14-(methoxymethyl)-3,10-dimethyl-6-propan-2-yltricyclo[9.3.0.03,7]tetradeca-1,6-diene-4,9,14-triol?
The canonical SMILES for (1E,3R,4S,9S,10R,11S,14R)-14-(methoxymethyl)-3,10-dimethyl-6-propan-2-yltricyclo[9.3.0.03,7]tetradeca-1,6-diene-4,9,14-triol is COC[C@@]1(O)CC[C@@H]2/C1=C\[C@]1(C)C(=C(C(C)C)C[C@@H]1O)C[C@H](O)[C@@H]2C.
What is the InChIKey of (1E,3R,4S,9S,10R,11S,14R)-14-(methoxymethyl)-3,10-dimethyl-6-propan-2-yltricyclo[9.3.0.03,7]tetradeca-1,6-diene-4,9,14-triol?
The InChIKey is LJCHDOYLNWEGEZ-DFDBWPMISA-N. The full InChI is InChI=1S/C21H34O4/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/h10,12-14,18-19,22-24H,6-9,11H2,1-5H3/b17-10+/t13-,14+,18+,19+,20-,21+/m1/s1.
What are the key properties of (1E,3R,4S,9S,10R,11S,14R)-14-(methoxymethyl)-3,10-dimethyl-6-propan-2-yltricyclo[9.3.0.03,7]tetradeca-1,6-diene-4,9,14-triol?
(1E,3R,4S,9S,10R,11S,14R)-14-(methoxymethyl)-3,10-dimethyl-6-propan-2-yltricyclo[9.3.0.03,7]tetradeca-1,6-diene-4,9,14-triol has a molecular weight of 350.50 g/mol, XLogP of 2.82, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,3R,4S,9S,10R,11S,14R)-14-(methoxymethyl)-3,10-dimethyl-6-propan-2-yltricyclo[9.3.0.03,7]tetradeca-1,6-diene-4,9,14-triol is sourced from PubChem (CID 139588548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).