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

C10H16O2 — CID 10702257

IUPAC(1S,3aR,6aR)-5-(hydroxymethyl)-1-methyl-3,3a,4,6a-tetrahydro-2H-pentalen-1-ol
SMILESC[C@]1(O)CC[C@@H]2CC(CO)=C[C@@H]21
InChIInChI=1S/C10H16O2/c1-10(12)3-2-8-4-7(6-11)5-9(8)10/h5,8-9,11-12H,2-4,6H2,1H3/t8-,9+,10+/m1/s1
InChIKeySFHMKKHMXIRSOD-UTLUCORTSA-N
MW168.24 g/mol
LogP1.09
Rot. Bonds1

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

(1S,3aR,6aR)-5-(hydroxymethyl)-1-methyl-3,3a,4,6a-tetrahydro-2H-pentalen-1-ol (PubChem CID 10702257) has the molecular formula C10H16O2 and a molecular weight of 168.24 g/mol. Its IUPAC name is (1S,3aR,6aR)-5-(hydroxymethyl)-1-methyl-3,3a,4,6a-tetrahydro-2H-pentalen-1-ol.

Molecular Properties

Compound Name(1S,3aR,6aR)-5-(hydroxymethyl)-1-methyl-3,3a,4,6a-tetrahydro-2H-pentalen-1-ol
PubChem CID10702257
Molecular FormulaC10H16O2
Molecular Weight168.24 g/mol
Exact Mass168.12
IUPAC Name(1S,3aR,6aR)-5-(hydroxymethyl)-1-methyl-3,3a,4,6a-tetrahydro-2H-pentalen-1-ol
SMILESC[C@]1(O)CC[C@@H]2CC(CO)=C[C@@H]21
InChIInChI=1S/C10H16O2/c1-10(12)3-2-8-4-7(6-11)5-9(8)10/h5,8-9,11-12H,2-4,6H2,1H3/t8-,9+,10+/m1/s1
InChIKeySFHMKKHMXIRSOD-UTLUCORTSA-N
XLogP1.09
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.24
LogP ≤ 51.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 (1S,3aR,6aR)-5-(hydroxymethyl)-1-methyl-3,3a,4,6a-tetrahydro-2H-pentalen-1-ol?
The IUPAC name of (1S,3aR,6aR)-5-(hydroxymethyl)-1-methyl-3,3a,4,6a-tetrahydro-2H-pentalen-1-ol (CID 10702257) is (1S,3aR,6aR)-5-(hydroxymethyl)-1-methyl-3,3a,4,6a-tetrahydro-2H-pentalen-1-ol.
What is the SMILES notation for (1S,3aR,6aR)-5-(hydroxymethyl)-1-methyl-3,3a,4,6a-tetrahydro-2H-pentalen-1-ol?
The canonical SMILES for (1S,3aR,6aR)-5-(hydroxymethyl)-1-methyl-3,3a,4,6a-tetrahydro-2H-pentalen-1-ol is C[C@]1(O)CC[C@@H]2CC(CO)=C[C@@H]21.
What is the InChIKey of (1S,3aR,6aR)-5-(hydroxymethyl)-1-methyl-3,3a,4,6a-tetrahydro-2H-pentalen-1-ol?
The InChIKey is SFHMKKHMXIRSOD-UTLUCORTSA-N. The full InChI is InChI=1S/C10H16O2/c1-10(12)3-2-8-4-7(6-11)5-9(8)10/h5,8-9,11-12H,2-4,6H2,1H3/t8-,9+,10+/m1/s1.
What are the key properties of (1S,3aR,6aR)-5-(hydroxymethyl)-1-methyl-3,3a,4,6a-tetrahydro-2H-pentalen-1-ol?
(1S,3aR,6aR)-5-(hydroxymethyl)-1-methyl-3,3a,4,6a-tetrahydro-2H-pentalen-1-ol has a molecular weight of 168.24 g/mol, XLogP of 1.09, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3aR,6aR)-5-(hydroxymethyl)-1-methyl-3,3a,4,6a-tetrahydro-2H-pentalen-1-ol is sourced from PubChem (CID 10702257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).