(1R,2S,3S,7R,8S,9S,13R)-7-(hydroxymethyl)-5,11-dimethylidenetricyclo[7.3.1.02,8]tridecane-3,13-diol

C16H24O3 — CID 102007080

IUPAC(1R,2S,3S,7R,8S,9S,13R)-7-(hydroxymethyl)-5,11-dimethylidenetricyclo[7.3.1.02,8]tridecane-3,13-diol
SMILESC=C1C[C@@H]2[C@@H](O)[C@H](C1)[C@@H]1[C@H]2[C@H](CO)CC(=C)C[C@@H]1O
InChIInChI=1S/C16H24O3/c1-8-3-10(7-17)14-11-4-9(2)5-12(16(11)19)15(14)13(18)6-8/h10-19H,1-7H2/t10-,11-,12+,13-,14-,15-,16+/m0/s1
InChIKeyPMZWLHJNQSCMER-NDTOZGPPSA-N
MW264.36 g/mol
LogP1.50
Rot. Bonds1

About (1R,2S,3S,7R,8S,9S,13R)-7-(hydroxymethyl)-5,11-dimethylidenetricyclo[7.3.1.02,8]tridecane-3,13-diol

(1R,2S,3S,7R,8S,9S,13R)-7-(hydroxymethyl)-5,11-dimethylidenetricyclo[7.3.1.02,8]tridecane-3,13-diol (PubChem CID 102007080) has the molecular formula C16H24O3 and a molecular weight of 264.36 g/mol. Its IUPAC name is (1R,2S,3S,7R,8S,9S,13R)-7-(hydroxymethyl)-5,11-dimethylidenetricyclo[7.3.1.02,8]tridecane-3,13-diol.

Molecular Properties

Compound Name(1R,2S,3S,7R,8S,9S,13R)-7-(hydroxymethyl)-5,11-dimethylidenetricyclo[7.3.1.02,8]tridecane-3,13-diol
PubChem CID102007080
Molecular FormulaC16H24O3
Molecular Weight264.36 g/mol
Exact Mass264.17
IUPAC Name(1R,2S,3S,7R,8S,9S,13R)-7-(hydroxymethyl)-5,11-dimethylidenetricyclo[7.3.1.02,8]tridecane-3,13-diol
SMILESC=C1C[C@@H]2[C@@H](O)[C@H](C1)[C@@H]1[C@H]2[C@H](CO)CC(=C)C[C@@H]1O
InChIInChI=1S/C16H24O3/c1-8-3-10(7-17)14-11-4-9(2)5-12(16(11)19)15(14)13(18)6-8/h10-19H,1-7H2/t10-,11-,12+,13-,14-,15-,16+/m0/s1
InChIKeyPMZWLHJNQSCMER-NDTOZGPPSA-N
XLogP1.50
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.36
LogP ≤ 51.50
H-Bond Donors ≤ 53
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 (1R,2S,3S,7R,8S,9S,13R)-7-(hydroxymethyl)-5,11-dimethylidenetricyclo[7.3.1.02,8]tridecane-3,13-diol?
The IUPAC name of (1R,2S,3S,7R,8S,9S,13R)-7-(hydroxymethyl)-5,11-dimethylidenetricyclo[7.3.1.02,8]tridecane-3,13-diol (CID 102007080) is (1R,2S,3S,7R,8S,9S,13R)-7-(hydroxymethyl)-5,11-dimethylidenetricyclo[7.3.1.02,8]tridecane-3,13-diol.
What is the SMILES notation for (1R,2S,3S,7R,8S,9S,13R)-7-(hydroxymethyl)-5,11-dimethylidenetricyclo[7.3.1.02,8]tridecane-3,13-diol?
The canonical SMILES for (1R,2S,3S,7R,8S,9S,13R)-7-(hydroxymethyl)-5,11-dimethylidenetricyclo[7.3.1.02,8]tridecane-3,13-diol is C=C1C[C@@H]2[C@@H](O)[C@H](C1)[C@@H]1[C@H]2[C@H](CO)CC(=C)C[C@@H]1O.
What is the InChIKey of (1R,2S,3S,7R,8S,9S,13R)-7-(hydroxymethyl)-5,11-dimethylidenetricyclo[7.3.1.02,8]tridecane-3,13-diol?
The InChIKey is PMZWLHJNQSCMER-NDTOZGPPSA-N. The full InChI is InChI=1S/C16H24O3/c1-8-3-10(7-17)14-11-4-9(2)5-12(16(11)19)15(14)13(18)6-8/h10-19H,1-7H2/t10-,11-,12+,13-,14-,15-,16+/m0/s1.
What are the key properties of (1R,2S,3S,7R,8S,9S,13R)-7-(hydroxymethyl)-5,11-dimethylidenetricyclo[7.3.1.02,8]tridecane-3,13-diol?
(1R,2S,3S,7R,8S,9S,13R)-7-(hydroxymethyl)-5,11-dimethylidenetricyclo[7.3.1.02,8]tridecane-3,13-diol has a molecular weight of 264.36 g/mol, XLogP of 1.50, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3S,7R,8S,9S,13R)-7-(hydroxymethyl)-5,11-dimethylidenetricyclo[7.3.1.02,8]tridecane-3,13-diol is sourced from PubChem (CID 102007080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).