(5S,7aS)-7a-prop-2-ynyl-1,2,3,5,6,7-hexahydroinden-5-ol

C12H16O — CID 101254941

IUPAC(5S,7aS)-7a-prop-2-ynyl-1,2,3,5,6,7-hexahydroinden-5-ol
SMILESC#CC[C@@]12CCCC1=C[C@@H](O)CC2
InChIInChI=1S/C12H16O/c1-2-6-12-7-3-4-10(12)9-11(13)5-8-12/h1,9,11,13H,3-8H2/t11-,12-/m0/s1
InChIKeyIBMNQWCZKNURIZ-RYUDHWBXSA-N
MW176.26 g/mol
LogP2.26
Rot. Bonds1

About (5S,7aS)-7a-prop-2-ynyl-1,2,3,5,6,7-hexahydroinden-5-ol

(5S,7aS)-7a-prop-2-ynyl-1,2,3,5,6,7-hexahydroinden-5-ol (PubChem CID 101254941) has the molecular formula C12H16O and a molecular weight of 176.26 g/mol. Its IUPAC name is (5S,7aS)-7a-prop-2-ynyl-1,2,3,5,6,7-hexahydroinden-5-ol.

Molecular Properties

Compound Name(5S,7aS)-7a-prop-2-ynyl-1,2,3,5,6,7-hexahydroinden-5-ol
PubChem CID101254941
Molecular FormulaC12H16O
Molecular Weight176.26 g/mol
Exact Mass176.12
IUPAC Name(5S,7aS)-7a-prop-2-ynyl-1,2,3,5,6,7-hexahydroinden-5-ol
SMILESC#CC[C@@]12CCCC1=C[C@@H](O)CC2
InChIInChI=1S/C12H16O/c1-2-6-12-7-3-4-10(12)9-11(13)5-8-12/h1,9,11,13H,3-8H2/t11-,12-/m0/s1
InChIKeyIBMNQWCZKNURIZ-RYUDHWBXSA-N
XLogP2.26
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.26
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5S,7aS)-7a-prop-2-ynyl-1,2,3,5,6,7-hexahydroinden-5-ol?
The IUPAC name of (5S,7aS)-7a-prop-2-ynyl-1,2,3,5,6,7-hexahydroinden-5-ol (CID 101254941) is (5S,7aS)-7a-prop-2-ynyl-1,2,3,5,6,7-hexahydroinden-5-ol.
What is the SMILES notation for (5S,7aS)-7a-prop-2-ynyl-1,2,3,5,6,7-hexahydroinden-5-ol?
The canonical SMILES for (5S,7aS)-7a-prop-2-ynyl-1,2,3,5,6,7-hexahydroinden-5-ol is C#CC[C@@]12CCCC1=C[C@@H](O)CC2.
What is the InChIKey of (5S,7aS)-7a-prop-2-ynyl-1,2,3,5,6,7-hexahydroinden-5-ol?
The InChIKey is IBMNQWCZKNURIZ-RYUDHWBXSA-N. The full InChI is InChI=1S/C12H16O/c1-2-6-12-7-3-4-10(12)9-11(13)5-8-12/h1,9,11,13H,3-8H2/t11-,12-/m0/s1.
What are the key properties of (5S,7aS)-7a-prop-2-ynyl-1,2,3,5,6,7-hexahydroinden-5-ol?
(5S,7aS)-7a-prop-2-ynyl-1,2,3,5,6,7-hexahydroinden-5-ol has a molecular weight of 176.26 g/mol, XLogP of 2.26, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,7aS)-7a-prop-2-ynyl-1,2,3,5,6,7-hexahydroinden-5-ol is sourced from PubChem (CID 101254941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).