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

C10H14O — CID 100969657

IUPAC(3S,3aS,6aR)-3-ethynyl-2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-ol
SMILESC#C[C@@H]1CC[C@H]2CCC[C@]21O
InChIInChI=1S/C10H14O/c1-2-8-5-6-9-4-3-7-10(8,9)11/h1,8-9,11H,3-7H2/t8-,9-,10-/m1/s1
InChIKeyNOZBDLJUKKFMKS-OPRDCNLKSA-N
MW150.22 g/mol
LogP1.56
Rot. Bonds

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

(3S,3aS,6aR)-3-ethynyl-2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-ol (PubChem CID 100969657) has the molecular formula C10H14O and a molecular weight of 150.22 g/mol. Its IUPAC name is (3S,3aS,6aR)-3-ethynyl-2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-ol.

Molecular Properties

Compound Name(3S,3aS,6aR)-3-ethynyl-2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-ol
PubChem CID100969657
Molecular FormulaC10H14O
Molecular Weight150.22 g/mol
Exact Mass150.10
IUPAC Name(3S,3aS,6aR)-3-ethynyl-2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-ol
SMILESC#C[C@@H]1CC[C@H]2CCC[C@]21O
InChIInChI=1S/C10H14O/c1-2-8-5-6-9-4-3-7-10(8,9)11/h1,8-9,11H,3-7H2/t8-,9-,10-/m1/s1
InChIKeyNOZBDLJUKKFMKS-OPRDCNLKSA-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'}

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Frequently Asked Questions

What is the IUPAC name of (3S,3aS,6aR)-3-ethynyl-2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-ol?
The IUPAC name of (3S,3aS,6aR)-3-ethynyl-2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-ol (CID 100969657) is (3S,3aS,6aR)-3-ethynyl-2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-ol.
What is the SMILES notation for (3S,3aS,6aR)-3-ethynyl-2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-ol?
The canonical SMILES for (3S,3aS,6aR)-3-ethynyl-2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-ol is C#C[C@@H]1CC[C@H]2CCC[C@]21O.
What is the InChIKey of (3S,3aS,6aR)-3-ethynyl-2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-ol?
The InChIKey is NOZBDLJUKKFMKS-OPRDCNLKSA-N. The full InChI is InChI=1S/C10H14O/c1-2-8-5-6-9-4-3-7-10(8,9)11/h1,8-9,11H,3-7H2/t8-,9-,10-/m1/s1.
What are the key properties of (3S,3aS,6aR)-3-ethynyl-2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-ol?
(3S,3aS,6aR)-3-ethynyl-2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-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 (3S,3aS,6aR)-3-ethynyl-2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-ol is sourced from PubChem (CID 100969657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).