(1R,2E,4R,7S,8R,9R,10R)-4-(methoxymethyl)-1,8-dimethyl-12-propan-2-yltricyclo[9.3.0.03,7]tetradeca-2,11-diene-4,9,10-triol

C21H34O4 — CID 11068110

IUPAC(1R,2E,4R,7S,8R,9R,10R)-4-(methoxymethyl)-1,8-dimethyl-12-propan-2-yltricyclo[9.3.0.03,7]tetradeca-2,11-diene-4,9,10-triol
SMILESCOC[C@@]1(O)CC[C@@H]2/C1=C\[C@@]1(C)CCC(C(C)C)=C1[C@@H](O)[C@H](O)[C@@H]2C
InChIInChI=1S/C21H34O4/c1-12(2)14-6-8-20(4)10-16-15(7-9-21(16,24)11-25-5)13(3)18(22)19(23)17(14)20/h10,12-13,15,18-19,22-24H,6-9,11H2,1-5H3/b16-10+/t13-,15+,18-,19-,20-,21+/m1/s1
InChIKeyAKKFAKCBIIOLLX-LQQINCHMSA-N
MW350.50 g/mol
LogP2.82
Rot. Bonds3

About (1R,2E,4R,7S,8R,9R,10R)-4-(methoxymethyl)-1,8-dimethyl-12-propan-2-yltricyclo[9.3.0.03,7]tetradeca-2,11-diene-4,9,10-triol

(1R,2E,4R,7S,8R,9R,10R)-4-(methoxymethyl)-1,8-dimethyl-12-propan-2-yltricyclo[9.3.0.03,7]tetradeca-2,11-diene-4,9,10-triol (PubChem CID 11068110) has the molecular formula C21H34O4 and a molecular weight of 350.50 g/mol. Its IUPAC name is (1R,2E,4R,7S,8R,9R,10R)-4-(methoxymethyl)-1,8-dimethyl-12-propan-2-yltricyclo[9.3.0.03,7]tetradeca-2,11-diene-4,9,10-triol.

Molecular Properties

Compound Name(1R,2E,4R,7S,8R,9R,10R)-4-(methoxymethyl)-1,8-dimethyl-12-propan-2-yltricyclo[9.3.0.03,7]tetradeca-2,11-diene-4,9,10-triol
PubChem CID11068110
Molecular FormulaC21H34O4
Molecular Weight350.50 g/mol
Exact Mass350.25
IUPAC Name(1R,2E,4R,7S,8R,9R,10R)-4-(methoxymethyl)-1,8-dimethyl-12-propan-2-yltricyclo[9.3.0.03,7]tetradeca-2,11-diene-4,9,10-triol
SMILESCOC[C@@]1(O)CC[C@@H]2/C1=C\[C@@]1(C)CCC(C(C)C)=C1[C@@H](O)[C@H](O)[C@@H]2C
InChIInChI=1S/C21H34O4/c1-12(2)14-6-8-20(4)10-16-15(7-9-21(16,24)11-25-5)13(3)18(22)19(23)17(14)20/h10,12-13,15,18-19,22-24H,6-9,11H2,1-5H3/b16-10+/t13-,15+,18-,19-,20-,21+/m1/s1
InChIKeyAKKFAKCBIIOLLX-LQQINCHMSA-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 (1R,2E,4R,7S,8R,9R,10R)-4-(methoxymethyl)-1,8-dimethyl-12-propan-2-yltricyclo[9.3.0.03,7]tetradeca-2,11-diene-4,9,10-triol?
The IUPAC name of (1R,2E,4R,7S,8R,9R,10R)-4-(methoxymethyl)-1,8-dimethyl-12-propan-2-yltricyclo[9.3.0.03,7]tetradeca-2,11-diene-4,9,10-triol (CID 11068110) is (1R,2E,4R,7S,8R,9R,10R)-4-(methoxymethyl)-1,8-dimethyl-12-propan-2-yltricyclo[9.3.0.03,7]tetradeca-2,11-diene-4,9,10-triol.
What is the SMILES notation for (1R,2E,4R,7S,8R,9R,10R)-4-(methoxymethyl)-1,8-dimethyl-12-propan-2-yltricyclo[9.3.0.03,7]tetradeca-2,11-diene-4,9,10-triol?
The canonical SMILES for (1R,2E,4R,7S,8R,9R,10R)-4-(methoxymethyl)-1,8-dimethyl-12-propan-2-yltricyclo[9.3.0.03,7]tetradeca-2,11-diene-4,9,10-triol is COC[C@@]1(O)CC[C@@H]2/C1=C\[C@@]1(C)CCC(C(C)C)=C1[C@@H](O)[C@H](O)[C@@H]2C.
What is the InChIKey of (1R,2E,4R,7S,8R,9R,10R)-4-(methoxymethyl)-1,8-dimethyl-12-propan-2-yltricyclo[9.3.0.03,7]tetradeca-2,11-diene-4,9,10-triol?
The InChIKey is AKKFAKCBIIOLLX-LQQINCHMSA-N. The full InChI is InChI=1S/C21H34O4/c1-12(2)14-6-8-20(4)10-16-15(7-9-21(16,24)11-25-5)13(3)18(22)19(23)17(14)20/h10,12-13,15,18-19,22-24H,6-9,11H2,1-5H3/b16-10+/t13-,15+,18-,19-,20-,21+/m1/s1.
What are the key properties of (1R,2E,4R,7S,8R,9R,10R)-4-(methoxymethyl)-1,8-dimethyl-12-propan-2-yltricyclo[9.3.0.03,7]tetradeca-2,11-diene-4,9,10-triol?
(1R,2E,4R,7S,8R,9R,10R)-4-(methoxymethyl)-1,8-dimethyl-12-propan-2-yltricyclo[9.3.0.03,7]tetradeca-2,11-diene-4,9,10-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 (1R,2E,4R,7S,8R,9R,10R)-4-(methoxymethyl)-1,8-dimethyl-12-propan-2-yltricyclo[9.3.0.03,7]tetradeca-2,11-diene-4,9,10-triol is sourced from PubChem (CID 11068110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).