(1S,3aR,6aS)-3a-ethynyl-2,3,4,5,6,6a-hexahydro-1H-pentalen-1-ol

C10H14O — CID 131857831

IUPAC(1S,3aR,6aS)-3a-ethynyl-2,3,4,5,6,6a-hexahydro-1H-pentalen-1-ol
SMILESC#C[C@@]12CCC[C@@H]1[C@@H](O)CC2
InChIInChI=1S/C10H14O/c1-2-10-6-3-4-8(10)9(11)5-7-10/h1,8-9,11H,3-7H2/t8-,9+,10+/m1/s1
InChIKeyQUEPXSMCUZKZJV-UTLUCORTSA-N
MW150.22 g/mol
LogP1.56
Rot. Bonds

About (1S,3aR,6aS)-3a-ethynyl-2,3,4,5,6,6a-hexahydro-1H-pentalen-1-ol

(1S,3aR,6aS)-3a-ethynyl-2,3,4,5,6,6a-hexahydro-1H-pentalen-1-ol (PubChem CID 131857831) has the molecular formula C10H14O and a molecular weight of 150.22 g/mol. Its IUPAC name is (1S,3aR,6aS)-3a-ethynyl-2,3,4,5,6,6a-hexahydro-1H-pentalen-1-ol.

Molecular Properties

Compound Name(1S,3aR,6aS)-3a-ethynyl-2,3,4,5,6,6a-hexahydro-1H-pentalen-1-ol
PubChem CID131857831
Molecular FormulaC10H14O
Molecular Weight150.22 g/mol
Exact Mass150.10
IUPAC Name(1S,3aR,6aS)-3a-ethynyl-2,3,4,5,6,6a-hexahydro-1H-pentalen-1-ol
SMILESC#C[C@@]12CCC[C@@H]1[C@@H](O)CC2
InChIInChI=1S/C10H14O/c1-2-10-6-3-4-8(10)9(11)5-7-10/h1,8-9,11H,3-7H2/t8-,9+,10+/m1/s1
InChIKeyQUEPXSMCUZKZJV-UTLUCORTSA-N
XLogP1.56
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500150.22
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (1S,3aR,6aS)-3a-ethynyl-2,3,4,5,6,6a-hexahydro-1H-pentalen-1-ol with MolForge

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Related Compounds

Octahydropentalenol
CID 549090
Rel-(1R,3aS,6aS)-octahydropentalen-1-ol
CID 11073433
6a-ethyl-2,3,3a,4,5,6-hexahydro-1H-pentalen-2-ol
CID 145805339
(1S,3AR,6aR)-octahydropentalen-1-ol
CID 10909582
(1S)-1,2,3,3a,4,5,6,6a-octahydropentalen-1-ol
CID 134865131
(1R,3AR,6aR)-octahydropentalen-1-ol
CID 12456643
(1S,3aS,6aS)-3a,6,6-trimethyl-1,2,3,4,5,6a-hexahydropentalen-1-ol
CID 21727063
Rel-(3aR,6aR)-octahydropentalen-1-ol
CID 12456642
6a-methyl-2,3,3a,4,5,6-hexahydro-1H-pentalen-2-ol
CID 14688969
(3AS,6aS)-octahydropentalen-1-ol
CID 53653928
(1S,2R,3aS,6aS)-1-[(3S,4S)-3-hydroxy-4-methylnona-1,6-diynyl]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-ol
CID 142717250
6a-methyl-2,3,3a,4,5,6-hexahydro-1H-pentalen-1-ol
CID 153755862

Frequently Asked Questions

What is the IUPAC name of (1S,3aR,6aS)-3a-ethynyl-2,3,4,5,6,6a-hexahydro-1H-pentalen-1-ol?
The IUPAC name of (1S,3aR,6aS)-3a-ethynyl-2,3,4,5,6,6a-hexahydro-1H-pentalen-1-ol (CID 131857831) is (1S,3aR,6aS)-3a-ethynyl-2,3,4,5,6,6a-hexahydro-1H-pentalen-1-ol.
What is the SMILES notation for (1S,3aR,6aS)-3a-ethynyl-2,3,4,5,6,6a-hexahydro-1H-pentalen-1-ol?
The canonical SMILES for (1S,3aR,6aS)-3a-ethynyl-2,3,4,5,6,6a-hexahydro-1H-pentalen-1-ol is C#C[C@@]12CCC[C@@H]1[C@@H](O)CC2.
What is the InChIKey of (1S,3aR,6aS)-3a-ethynyl-2,3,4,5,6,6a-hexahydro-1H-pentalen-1-ol?
The InChIKey is QUEPXSMCUZKZJV-UTLUCORTSA-N. The full InChI is InChI=1S/C10H14O/c1-2-10-6-3-4-8(10)9(11)5-7-10/h1,8-9,11H,3-7H2/t8-,9+,10+/m1/s1.
What are the key properties of (1S,3aR,6aS)-3a-ethynyl-2,3,4,5,6,6a-hexahydro-1H-pentalen-1-ol?
(1S,3aR,6aS)-3a-ethynyl-2,3,4,5,6,6a-hexahydro-1H-pentalen-1-ol has a molecular weight of 150.22 g/mol, XLogP of 1.56, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3aR,6aS)-3a-ethynyl-2,3,4,5,6,6a-hexahydro-1H-pentalen-1-ol is sourced from PubChem (CID 131857831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).