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

C9H16O2 — CID 131201463

IUPAC(3aS,6aS)-6a-(hydroxymethyl)-2,3,3a,4,5,6-hexahydro-1H-pentalen-2-ol
SMILESOC[C@]12CCC[C@H]1CC(O)C2
InChIInChI=1S/C9H16O2/c10-6-9-3-1-2-7(9)4-8(11)5-9/h7-8,10-11H,1-6H2/t7-,8?,9+/m0/s1
InChIKeyNYHKPACSHPTXQL-UBGVJBJISA-N
MW156.22 g/mol
LogP0.92
Rot. Bonds1

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

(3aS,6aS)-6a-(hydroxymethyl)-2,3,3a,4,5,6-hexahydro-1H-pentalen-2-ol (PubChem CID 131201463) has the molecular formula C9H16O2 and a molecular weight of 156.22 g/mol. Its IUPAC name is (3aS,6aS)-6a-(hydroxymethyl)-2,3,3a,4,5,6-hexahydro-1H-pentalen-2-ol.

Molecular Properties

Compound Name(3aS,6aS)-6a-(hydroxymethyl)-2,3,3a,4,5,6-hexahydro-1H-pentalen-2-ol
PubChem CID131201463
Molecular FormulaC9H16O2
Molecular Weight156.22 g/mol
Exact Mass156.12
IUPAC Name(3aS,6aS)-6a-(hydroxymethyl)-2,3,3a,4,5,6-hexahydro-1H-pentalen-2-ol
SMILESOC[C@]12CCC[C@H]1CC(O)C2
InChIInChI=1S/C9H16O2/c10-6-9-3-1-2-7(9)4-8(11)5-9/h7-8,10-11H,1-6H2/t7-,8?,9+/m0/s1
InChIKeyNYHKPACSHPTXQL-UBGVJBJISA-N
XLogP0.92
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.22
LogP ≤ 50.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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

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Related Compounds

2-[(3aR,6aS)-2-(hydroxymethyl)-2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-yl]ethanol
CID 130891755
[(1R,3R)-1-cyclohexyl-3-methylcyclopentyl]methanol
CID 134970135
1-(iodomethyl)bicyclo[3.1.0]hexane
CID 147683583
(1R,11R,15S)-1-(hydroxymethyl)bicyclo[9.3.1]pentadecan-15-ol
CID 139068492
3-(1-bicyclo[3.1.0]hexanyl)propan-1-ol
CID 90022517
(3S,5R,8S,9R,10S,13S,14S,16R)-3,16-dihydroxy-13-(hydroxymethyl)-10-methyl-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-one
CID 125028153
(1-methyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-4a-yl)methanol
CID 68744336
9-[(2S,3aS,6aS)-6a-(hydroxymethyl)-2,3,3a,4,5,6-hexahydro-1H-pentalen-2-yl]-2-amino-1H-purin-6-one
CID 136803292
1,2,3,4,5,6,7,7a-octahydroisoindol-3a-ylmethanol
CID 75193259
[(3aR,5E)-5-(fluoromethylidene)-1,2,3,4,6,6a-hexahydropentalen-3a-yl]methanol
CID 177132383
[(1S,3R,4R,8R,11S,12R)-4,12,15,15-tetramethyl-8-tricyclo[9.3.1.03,8]pentadecanyl]methanol
CID 66964570
1-(hydroxymethyl)cyclooctane-1,5-diol
CID 11816153

Frequently Asked Questions

What is the IUPAC name of (3aS,6aS)-6a-(hydroxymethyl)-2,3,3a,4,5,6-hexahydro-1H-pentalen-2-ol?
The IUPAC name of (3aS,6aS)-6a-(hydroxymethyl)-2,3,3a,4,5,6-hexahydro-1H-pentalen-2-ol (CID 131201463) is (3aS,6aS)-6a-(hydroxymethyl)-2,3,3a,4,5,6-hexahydro-1H-pentalen-2-ol.
What is the SMILES notation for (3aS,6aS)-6a-(hydroxymethyl)-2,3,3a,4,5,6-hexahydro-1H-pentalen-2-ol?
The canonical SMILES for (3aS,6aS)-6a-(hydroxymethyl)-2,3,3a,4,5,6-hexahydro-1H-pentalen-2-ol is OC[C@]12CCC[C@H]1CC(O)C2.
What is the InChIKey of (3aS,6aS)-6a-(hydroxymethyl)-2,3,3a,4,5,6-hexahydro-1H-pentalen-2-ol?
The InChIKey is NYHKPACSHPTXQL-UBGVJBJISA-N. The full InChI is InChI=1S/C9H16O2/c10-6-9-3-1-2-7(9)4-8(11)5-9/h7-8,10-11H,1-6H2/t7-,8?,9+/m0/s1.
What are the key properties of (3aS,6aS)-6a-(hydroxymethyl)-2,3,3a,4,5,6-hexahydro-1H-pentalen-2-ol?
(3aS,6aS)-6a-(hydroxymethyl)-2,3,3a,4,5,6-hexahydro-1H-pentalen-2-ol has a molecular weight of 156.22 g/mol, XLogP of 0.92, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aS)-6a-(hydroxymethyl)-2,3,3a,4,5,6-hexahydro-1H-pentalen-2-ol is sourced from PubChem (CID 131201463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).