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

C9H16O — CID 122691804

IUPAC(2S,3aR)-2-methyl-2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-ol
SMILESC[C@H]1CC2CCC[C@@]2(O)C1
InChIInChI=1S/C9H16O/c1-7-5-8-3-2-4-9(8,10)6-7/h7-8,10H,2-6H2,1H3/t7-,8?,9+/m0/s1
InChIKeyXANLFYSZNHODKH-UBGVJBJISA-N
MW140.23 g/mol
LogP1.95
Rot. Bonds

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

(2S,3aR)-2-methyl-2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-ol (PubChem CID 122691804) has the molecular formula C9H16O and a molecular weight of 140.23 g/mol. Its IUPAC name is (2S,3aR)-2-methyl-2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-ol.

Molecular Properties

Compound Name(2S,3aR)-2-methyl-2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-ol
PubChem CID122691804
Molecular FormulaC9H16O
Molecular Weight140.23 g/mol
Exact Mass140.12
IUPAC Name(2S,3aR)-2-methyl-2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-ol
SMILESC[C@H]1CC2CCC[C@@]2(O)C1
InChIInChI=1S/C9H16O/c1-7-5-8-3-2-4-9(8,10)6-7/h7-8,10H,2-6H2,1H3/t7-,8?,9+/m0/s1
InChIKeyXANLFYSZNHODKH-UBGVJBJISA-N
XLogP1.95
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500140.23
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (2S,3aR)-2-methyl-2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-ol?
The IUPAC name of (2S,3aR)-2-methyl-2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-ol (CID 122691804) is (2S,3aR)-2-methyl-2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-ol.
What is the SMILES notation for (2S,3aR)-2-methyl-2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-ol?
The canonical SMILES for (2S,3aR)-2-methyl-2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-ol is C[C@H]1CC2CCC[C@@]2(O)C1.
What is the InChIKey of (2S,3aR)-2-methyl-2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-ol?
The InChIKey is XANLFYSZNHODKH-UBGVJBJISA-N. The full InChI is InChI=1S/C9H16O/c1-7-5-8-3-2-4-9(8,10)6-7/h7-8,10H,2-6H2,1H3/t7-,8?,9+/m0/s1.
What are the key properties of (2S,3aR)-2-methyl-2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-ol?
(2S,3aR)-2-methyl-2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-ol has a molecular weight of 140.23 g/mol, XLogP of 1.95, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3aR)-2-methyl-2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-ol is sourced from PubChem (CID 122691804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).