(3aR,5Z,7aS)-5-(2-hydroxyethylidene)-6-(hydroxymethyl)-2,2-dimethyl-4-methylidene-3,7a-dihydro-1H-inden-3a-ol

C15H22O3 — CID 14565867

IUPAC(3aR,5Z,7aS)-5-(2-hydroxyethylidene)-6-(hydroxymethyl)-2,2-dimethyl-4-methylidene-3,7a-dihydro-1H-inden-3a-ol
SMILESC=C1/C(=C\CO)C(CO)=C[C@@H]2CC(C)(C)C[C@]12O
InChIInChI=1S/C15H22O3/c1-10-13(4-5-16)11(8-17)6-12-7-14(2,3)9-15(10,12)18/h4,6,12,16-18H,1,5,7-9H2,2-3H3/b13-4+/t12-,15+/m1/s1
InChIKeyPWPBVGHHCQDLPF-PCXDYHTOSA-N
MW250.34 g/mol
LogP1.56
Rot. Bonds2

About (3aR,5Z,7aS)-5-(2-hydroxyethylidene)-6-(hydroxymethyl)-2,2-dimethyl-4-methylidene-3,7a-dihydro-1H-inden-3a-ol

(3aR,5Z,7aS)-5-(2-hydroxyethylidene)-6-(hydroxymethyl)-2,2-dimethyl-4-methylidene-3,7a-dihydro-1H-inden-3a-ol (PubChem CID 14565867) has the molecular formula C15H22O3 and a molecular weight of 250.34 g/mol. Its IUPAC name is (3aR,5Z,7aS)-5-(2-hydroxyethylidene)-6-(hydroxymethyl)-2,2-dimethyl-4-methylidene-3,7a-dihydro-1H-inden-3a-ol.

Molecular Properties

Compound Name(3aR,5Z,7aS)-5-(2-hydroxyethylidene)-6-(hydroxymethyl)-2,2-dimethyl-4-methylidene-3,7a-dihydro-1H-inden-3a-ol
PubChem CID14565867
Molecular FormulaC15H22O3
Molecular Weight250.34 g/mol
Exact Mass250.16
IUPAC Name(3aR,5Z,7aS)-5-(2-hydroxyethylidene)-6-(hydroxymethyl)-2,2-dimethyl-4-methylidene-3,7a-dihydro-1H-inden-3a-ol
SMILESC=C1/C(=C\CO)C(CO)=C[C@@H]2CC(C)(C)C[C@]12O
InChIInChI=1S/C15H22O3/c1-10-13(4-5-16)11(8-17)6-12-7-14(2,3)9-15(10,12)18/h4,6,12,16-18H,1,5,7-9H2,2-3H3/b13-4+/t12-,15+/m1/s1
InChIKeyPWPBVGHHCQDLPF-PCXDYHTOSA-N
XLogP1.56
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 51.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3aR,5Z,7aS)-5-(2-hydroxyethylidene)-6-(hydroxymethyl)-2,2-dimethyl-4-methylidene-3,7a-dihydro-1H-inden-3a-ol?
The IUPAC name of (3aR,5Z,7aS)-5-(2-hydroxyethylidene)-6-(hydroxymethyl)-2,2-dimethyl-4-methylidene-3,7a-dihydro-1H-inden-3a-ol (CID 14565867) is (3aR,5Z,7aS)-5-(2-hydroxyethylidene)-6-(hydroxymethyl)-2,2-dimethyl-4-methylidene-3,7a-dihydro-1H-inden-3a-ol.
What is the SMILES notation for (3aR,5Z,7aS)-5-(2-hydroxyethylidene)-6-(hydroxymethyl)-2,2-dimethyl-4-methylidene-3,7a-dihydro-1H-inden-3a-ol?
The canonical SMILES for (3aR,5Z,7aS)-5-(2-hydroxyethylidene)-6-(hydroxymethyl)-2,2-dimethyl-4-methylidene-3,7a-dihydro-1H-inden-3a-ol is C=C1/C(=C\CO)C(CO)=C[C@@H]2CC(C)(C)C[C@]12O.
What is the InChIKey of (3aR,5Z,7aS)-5-(2-hydroxyethylidene)-6-(hydroxymethyl)-2,2-dimethyl-4-methylidene-3,7a-dihydro-1H-inden-3a-ol?
The InChIKey is PWPBVGHHCQDLPF-PCXDYHTOSA-N. The full InChI is InChI=1S/C15H22O3/c1-10-13(4-5-16)11(8-17)6-12-7-14(2,3)9-15(10,12)18/h4,6,12,16-18H,1,5,7-9H2,2-3H3/b13-4+/t12-,15+/m1/s1.
What are the key properties of (3aR,5Z,7aS)-5-(2-hydroxyethylidene)-6-(hydroxymethyl)-2,2-dimethyl-4-methylidene-3,7a-dihydro-1H-inden-3a-ol?
(3aR,5Z,7aS)-5-(2-hydroxyethylidene)-6-(hydroxymethyl)-2,2-dimethyl-4-methylidene-3,7a-dihydro-1H-inden-3a-ol has a molecular weight of 250.34 g/mol, XLogP of 1.56, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5Z,7aS)-5-(2-hydroxyethylidene)-6-(hydroxymethyl)-2,2-dimethyl-4-methylidene-3,7a-dihydro-1H-inden-3a-ol is sourced from PubChem (CID 14565867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).