(1R,3aS,6aS)-4-methyl-1,2,3,3a,6,6a-hexahydropentalen-1-ol

C9H14O — CID 10582852

IUPAC(1R,3aS,6aS)-4-methyl-1,2,3,3a,6,6a-hexahydropentalen-1-ol
SMILESCC1=CC[C@@H]2[C@H](O)CC[C@H]12
InChIInChI=1S/C9H14O/c1-6-2-3-8-7(6)4-5-9(8)10/h2,7-10H,3-5H2,1H3/t7-,8+,9-/m1/s1
InChIKeyNIQCLRVKINGTTP-HRDYMLBCSA-N
MW138.21 g/mol
LogP1.72
Rot. Bonds

About (1R,3aS,6aS)-4-methyl-1,2,3,3a,6,6a-hexahydropentalen-1-ol

(1R,3aS,6aS)-4-methyl-1,2,3,3a,6,6a-hexahydropentalen-1-ol (PubChem CID 10582852) has the molecular formula C9H14O and a molecular weight of 138.21 g/mol. Its IUPAC name is (1R,3aS,6aS)-4-methyl-1,2,3,3a,6,6a-hexahydropentalen-1-ol.

Molecular Properties

Compound Name(1R,3aS,6aS)-4-methyl-1,2,3,3a,6,6a-hexahydropentalen-1-ol
PubChem CID10582852
Molecular FormulaC9H14O
Molecular Weight138.21 g/mol
Exact Mass138.10
IUPAC Name(1R,3aS,6aS)-4-methyl-1,2,3,3a,6,6a-hexahydropentalen-1-ol
SMILESCC1=CC[C@@H]2[C@H](O)CC[C@H]12
InChIInChI=1S/C9H14O/c1-6-2-3-8-7(6)4-5-9(8)10/h2,7-10H,3-5H2,1H3/t7-,8+,9-/m1/s1
InChIKeyNIQCLRVKINGTTP-HRDYMLBCSA-N
XLogP1.72
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500138.21
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,3aS,6aS)-4-methyl-1,2,3,3a,6,6a-hexahydropentalen-1-ol?
The IUPAC name of (1R,3aS,6aS)-4-methyl-1,2,3,3a,6,6a-hexahydropentalen-1-ol (CID 10582852) is (1R,3aS,6aS)-4-methyl-1,2,3,3a,6,6a-hexahydropentalen-1-ol.
What is the SMILES notation for (1R,3aS,6aS)-4-methyl-1,2,3,3a,6,6a-hexahydropentalen-1-ol?
The canonical SMILES for (1R,3aS,6aS)-4-methyl-1,2,3,3a,6,6a-hexahydropentalen-1-ol is CC1=CC[C@@H]2[C@H](O)CC[C@H]12.
What is the InChIKey of (1R,3aS,6aS)-4-methyl-1,2,3,3a,6,6a-hexahydropentalen-1-ol?
The InChIKey is NIQCLRVKINGTTP-HRDYMLBCSA-N. The full InChI is InChI=1S/C9H14O/c1-6-2-3-8-7(6)4-5-9(8)10/h2,7-10H,3-5H2,1H3/t7-,8+,9-/m1/s1.
What are the key properties of (1R,3aS,6aS)-4-methyl-1,2,3,3a,6,6a-hexahydropentalen-1-ol?
(1R,3aS,6aS)-4-methyl-1,2,3,3a,6,6a-hexahydropentalen-1-ol has a molecular weight of 138.21 g/mol, XLogP of 1.72, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3aS,6aS)-4-methyl-1,2,3,3a,6,6a-hexahydropentalen-1-ol is sourced from PubChem (CID 10582852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).