(1E,3R,8R,9R,10R,14S)-6-benzyl-14-(methoxymethyl)-3,10-dimethyltricyclo[9.3.0.03,7]tetradeca-1,6-diene-8,9-diol

C25H34O3 — CID 171107406

IUPAC(1E,3R,8R,9R,10R,14S)-6-benzyl-14-(methoxymethyl)-3,10-dimethyltricyclo[9.3.0.03,7]tetradeca-1,6-diene-8,9-diol
SMILESCOC[C@H]1CCC2/C1=C\[C@@]1(C)CCC(Cc3ccccc3)=C1[C@@H](O)[C@H](O)[C@@H]2C
InChIInChI=1S/C25H34O3/c1-16-20-10-9-19(15-28-3)21(20)14-25(2)12-11-18(22(25)24(27)23(16)26)13-17-7-5-4-6-8-17/h4-8,14,16,19-20,23-24,26-27H,9-13,15H2,1-3H3/b21-14-/t16-,19-,20?,23-,24-,25-/m1/s1
InChIKeyPQZGBTWYGSNHEL-IAQGTCKISA-N
MW382.54 g/mol
LogP4.30
Rot. Bonds4

About (1E,3R,8R,9R,10R,14S)-6-benzyl-14-(methoxymethyl)-3,10-dimethyltricyclo[9.3.0.03,7]tetradeca-1,6-diene-8,9-diol

(1E,3R,8R,9R,10R,14S)-6-benzyl-14-(methoxymethyl)-3,10-dimethyltricyclo[9.3.0.03,7]tetradeca-1,6-diene-8,9-diol (PubChem CID 171107406) has the molecular formula C25H34O3 and a molecular weight of 382.54 g/mol. Its IUPAC name is (1E,3R,8R,9R,10R,14S)-6-benzyl-14-(methoxymethyl)-3,10-dimethyltricyclo[9.3.0.03,7]tetradeca-1,6-diene-8,9-diol.

Molecular Properties

Compound Name(1E,3R,8R,9R,10R,14S)-6-benzyl-14-(methoxymethyl)-3,10-dimethyltricyclo[9.3.0.03,7]tetradeca-1,6-diene-8,9-diol
PubChem CID171107406
Molecular FormulaC25H34O3
Molecular Weight382.54 g/mol
Exact Mass382.25
IUPAC Name(1E,3R,8R,9R,10R,14S)-6-benzyl-14-(methoxymethyl)-3,10-dimethyltricyclo[9.3.0.03,7]tetradeca-1,6-diene-8,9-diol
SMILESCOC[C@H]1CCC2/C1=C\[C@@]1(C)CCC(Cc3ccccc3)=C1[C@@H](O)[C@H](O)[C@@H]2C
InChIInChI=1S/C25H34O3/c1-16-20-10-9-19(15-28-3)21(20)14-25(2)12-11-18(22(25)24(27)23(16)26)13-17-7-5-4-6-8-17/h4-8,14,16,19-20,23-24,26-27H,9-13,15H2,1-3H3/b21-14-/t16-,19-,20?,23-,24-,25-/m1/s1
InChIKeyPQZGBTWYGSNHEL-IAQGTCKISA-N
XLogP4.30
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.54
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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,8R,9R,10R,14S)-6-benzyl-14-(methoxymethyl)-3,10-dimethyltricyclo[9.3.0.03,7]tetradeca-1,6-diene-8,9-diol?
The IUPAC name of (1E,3R,8R,9R,10R,14S)-6-benzyl-14-(methoxymethyl)-3,10-dimethyltricyclo[9.3.0.03,7]tetradeca-1,6-diene-8,9-diol (CID 171107406) is (1E,3R,8R,9R,10R,14S)-6-benzyl-14-(methoxymethyl)-3,10-dimethyltricyclo[9.3.0.03,7]tetradeca-1,6-diene-8,9-diol.
What is the SMILES notation for (1E,3R,8R,9R,10R,14S)-6-benzyl-14-(methoxymethyl)-3,10-dimethyltricyclo[9.3.0.03,7]tetradeca-1,6-diene-8,9-diol?
The canonical SMILES for (1E,3R,8R,9R,10R,14S)-6-benzyl-14-(methoxymethyl)-3,10-dimethyltricyclo[9.3.0.03,7]tetradeca-1,6-diene-8,9-diol is COC[C@H]1CCC2/C1=C\[C@@]1(C)CCC(Cc3ccccc3)=C1[C@@H](O)[C@H](O)[C@@H]2C.
What is the InChIKey of (1E,3R,8R,9R,10R,14S)-6-benzyl-14-(methoxymethyl)-3,10-dimethyltricyclo[9.3.0.03,7]tetradeca-1,6-diene-8,9-diol?
The InChIKey is PQZGBTWYGSNHEL-IAQGTCKISA-N. The full InChI is InChI=1S/C25H34O3/c1-16-20-10-9-19(15-28-3)21(20)14-25(2)12-11-18(22(25)24(27)23(16)26)13-17-7-5-4-6-8-17/h4-8,14,16,19-20,23-24,26-27H,9-13,15H2,1-3H3/b21-14-/t16-,19-,20?,23-,24-,25-/m1/s1.
What are the key properties of (1E,3R,8R,9R,10R,14S)-6-benzyl-14-(methoxymethyl)-3,10-dimethyltricyclo[9.3.0.03,7]tetradeca-1,6-diene-8,9-diol?
(1E,3R,8R,9R,10R,14S)-6-benzyl-14-(methoxymethyl)-3,10-dimethyltricyclo[9.3.0.03,7]tetradeca-1,6-diene-8,9-diol has a molecular weight of 382.54 g/mol, XLogP of 4.30, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,3R,8R,9R,10R,14S)-6-benzyl-14-(methoxymethyl)-3,10-dimethyltricyclo[9.3.0.03,7]tetradeca-1,6-diene-8,9-diol is sourced from PubChem (CID 171107406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).