(1S,2E,4R,7S,8R,9S,13R,14S)-4-(methoxymethyl)-8,14-dimethyl-12-propan-2-yltricyclo[9.3.0.03,7]tetradeca-2,11-diene-4,9,13-triol

C21H34O4 — CID 139585185

IUPAC(1S,2E,4R,7S,8R,9S,13R,14S)-4-(methoxymethyl)-8,14-dimethyl-12-propan-2-yltricyclo[9.3.0.03,7]tetradeca-2,11-diene-4,9,13-triol
SMILESCOC[C@@]1(O)CC[C@@H]2/C1=C\[C@@H]1C(=C(C(C)C)[C@H](O)[C@H]1C)C[C@H](O)[C@@H]2C
InChIInChI=1S/C21H34O4/c1-11(2)19-16-9-18(22)12(3)14-6-7-21(24,10-25-5)17(14)8-15(16)13(4)20(19)23/h8,11-15,18,20,22-24H,6-7,9-10H2,1-5H3/b17-8+/t12-,13+,14+,15+,18+,20-,21+/m1/s1
InChIKeyIGUFYHFJOVSYRH-ZXEXXKJGSA-N
MW350.50 g/mol
LogP2.68
Rot. Bonds3

About (1S,2E,4R,7S,8R,9S,13R,14S)-4-(methoxymethyl)-8,14-dimethyl-12-propan-2-yltricyclo[9.3.0.03,7]tetradeca-2,11-diene-4,9,13-triol

(1S,2E,4R,7S,8R,9S,13R,14S)-4-(methoxymethyl)-8,14-dimethyl-12-propan-2-yltricyclo[9.3.0.03,7]tetradeca-2,11-diene-4,9,13-triol (PubChem CID 139585185) has the molecular formula C21H34O4 and a molecular weight of 350.50 g/mol. Its IUPAC name is (1S,2E,4R,7S,8R,9S,13R,14S)-4-(methoxymethyl)-8,14-dimethyl-12-propan-2-yltricyclo[9.3.0.03,7]tetradeca-2,11-diene-4,9,13-triol.

Molecular Properties

Compound Name(1S,2E,4R,7S,8R,9S,13R,14S)-4-(methoxymethyl)-8,14-dimethyl-12-propan-2-yltricyclo[9.3.0.03,7]tetradeca-2,11-diene-4,9,13-triol
PubChem CID139585185
Molecular FormulaC21H34O4
Molecular Weight350.50 g/mol
Exact Mass350.25
IUPAC Name(1S,2E,4R,7S,8R,9S,13R,14S)-4-(methoxymethyl)-8,14-dimethyl-12-propan-2-yltricyclo[9.3.0.03,7]tetradeca-2,11-diene-4,9,13-triol
SMILESCOC[C@@]1(O)CC[C@@H]2/C1=C\[C@@H]1C(=C(C(C)C)[C@H](O)[C@H]1C)C[C@H](O)[C@@H]2C
InChIInChI=1S/C21H34O4/c1-11(2)19-16-9-18(22)12(3)14-6-7-21(24,10-25-5)17(14)8-15(16)13(4)20(19)23/h8,11-15,18,20,22-24H,6-7,9-10H2,1-5H3/b17-8+/t12-,13+,14+,15+,18+,20-,21+/m1/s1
InChIKeyIGUFYHFJOVSYRH-ZXEXXKJGSA-N
XLogP2.68
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 ≤ 52.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1S,2E,4R,7S,8R,9S,13R,14S)-4-(methoxymethyl)-8,14-dimethyl-12-propan-2-yltricyclo[9.3.0.03,7]tetradeca-2,11-diene-4,9,13-triol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2E,4R,7S,8R,9S,13R,14S)-4-(methoxymethyl)-8,14-dimethyl-12-propan-2-yltricyclo[9.3.0.03,7]tetradeca-2,11-diene-4,9,13-triol?
The IUPAC name of (1S,2E,4R,7S,8R,9S,13R,14S)-4-(methoxymethyl)-8,14-dimethyl-12-propan-2-yltricyclo[9.3.0.03,7]tetradeca-2,11-diene-4,9,13-triol (CID 139585185) is (1S,2E,4R,7S,8R,9S,13R,14S)-4-(methoxymethyl)-8,14-dimethyl-12-propan-2-yltricyclo[9.3.0.03,7]tetradeca-2,11-diene-4,9,13-triol.
What is the SMILES notation for (1S,2E,4R,7S,8R,9S,13R,14S)-4-(methoxymethyl)-8,14-dimethyl-12-propan-2-yltricyclo[9.3.0.03,7]tetradeca-2,11-diene-4,9,13-triol?
The canonical SMILES for (1S,2E,4R,7S,8R,9S,13R,14S)-4-(methoxymethyl)-8,14-dimethyl-12-propan-2-yltricyclo[9.3.0.03,7]tetradeca-2,11-diene-4,9,13-triol is COC[C@@]1(O)CC[C@@H]2/C1=C\[C@@H]1C(=C(C(C)C)[C@H](O)[C@H]1C)C[C@H](O)[C@@H]2C.
What is the InChIKey of (1S,2E,4R,7S,8R,9S,13R,14S)-4-(methoxymethyl)-8,14-dimethyl-12-propan-2-yltricyclo[9.3.0.03,7]tetradeca-2,11-diene-4,9,13-triol?
The InChIKey is IGUFYHFJOVSYRH-ZXEXXKJGSA-N. The full InChI is InChI=1S/C21H34O4/c1-11(2)19-16-9-18(22)12(3)14-6-7-21(24,10-25-5)17(14)8-15(16)13(4)20(19)23/h8,11-15,18,20,22-24H,6-7,9-10H2,1-5H3/b17-8+/t12-,13+,14+,15+,18+,20-,21+/m1/s1.
What are the key properties of (1S,2E,4R,7S,8R,9S,13R,14S)-4-(methoxymethyl)-8,14-dimethyl-12-propan-2-yltricyclo[9.3.0.03,7]tetradeca-2,11-diene-4,9,13-triol?
(1S,2E,4R,7S,8R,9S,13R,14S)-4-(methoxymethyl)-8,14-dimethyl-12-propan-2-yltricyclo[9.3.0.03,7]tetradeca-2,11-diene-4,9,13-triol has a molecular weight of 350.50 g/mol, XLogP of 2.68, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2E,4R,7S,8R,9S,13R,14S)-4-(methoxymethyl)-8,14-dimethyl-12-propan-2-yltricyclo[9.3.0.03,7]tetradeca-2,11-diene-4,9,13-triol is sourced from PubChem (CID 139585185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).