[(3aR,6S)-6-(hydroxymethyl)-4,4,6-trimethyl-2,3,3a,5-tetrahydropentalen-1-yl]methanol

C13H22O2 — CID 132558225

IUPAC[(3aR,6S)-6-(hydroxymethyl)-4,4,6-trimethyl-2,3,3a,5-tetrahydropentalen-1-yl]methanol
SMILESCC1(C)C[C@](C)(CO)C2=C(CO)CC[C@@H]21
InChIInChI=1S/C13H22O2/c1-12(2)7-13(3,8-15)11-9(6-14)4-5-10(11)12/h10,14-15H,4-8H2,1-3H3/t10-,13+/m0/s1
InChIKeyQOJBCNDBPGPJNR-GXFFZTMASA-N
MW210.32 g/mol
LogP2.11
Rot. Bonds2

About [(3aR,6S)-6-(hydroxymethyl)-4,4,6-trimethyl-2,3,3a,5-tetrahydropentalen-1-yl]methanol

[(3aR,6S)-6-(hydroxymethyl)-4,4,6-trimethyl-2,3,3a,5-tetrahydropentalen-1-yl]methanol (PubChem CID 132558225) has the molecular formula C13H22O2 and a molecular weight of 210.32 g/mol. Its IUPAC name is [(3aR,6S)-6-(hydroxymethyl)-4,4,6-trimethyl-2,3,3a,5-tetrahydropentalen-1-yl]methanol.

Molecular Properties

Compound Name[(3aR,6S)-6-(hydroxymethyl)-4,4,6-trimethyl-2,3,3a,5-tetrahydropentalen-1-yl]methanol
PubChem CID132558225
Molecular FormulaC13H22O2
Molecular Weight210.32 g/mol
Exact Mass210.16
IUPAC Name[(3aR,6S)-6-(hydroxymethyl)-4,4,6-trimethyl-2,3,3a,5-tetrahydropentalen-1-yl]methanol
SMILESCC1(C)C[C@](C)(CO)C2=C(CO)CC[C@@H]21
InChIInChI=1S/C13H22O2/c1-12(2)7-13(3,8-15)11-9(6-14)4-5-10(11)12/h10,14-15H,4-8H2,1-3H3/t10-,13+/m0/s1
InChIKeyQOJBCNDBPGPJNR-GXFFZTMASA-N
XLogP2.11
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.32
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[(2R,4S,7S,8R)-2,4,8-trimethyl-2-tricyclo[5.3.1.04,11]undec-1(11)-enyl]methanol
CID 102482275
(3aS,5aR,6R,9bS)-6-hydroxy-9-(hydroxymethyl)-5a-methyl-3-methylidene-4,5,6,7,8,9b-hexahydro-3aH-benzo[g][1]benzofuran-2-one
CID 16756668
2-[2,3-bis(hydroxymethyl)cyclopenten-1-yl]ethanol
CID 14466823
[(3S)-1,3-dimethyl-4-methylidenepiperidin-3-yl]methanol
CID 170959154
[(1S)-2,2-dimethylcyclobutyl]methanol
CID 129404662
(3-methoxy-1-methyl-2-methylidenecyclopentyl)methanol
CID 130130412
6-hydroxy-2-(hydroxymethyl)-2-methylcyclohexan-1-one
CID 10583057
5-(hydroxymethyl)-2-methyl-8-propan-2-yl-3,4,6,7,8,8a-hexahydro-1H-naphthalen-2-ol
CID 73311311
3-(hydroxymethyl)-2,2-dimethylcyclopentan-1-one
CID 10997135
[(1R,4Z,8S)-4,5-di(propan-2-yl)-9-bicyclo[6.1.0]non-4-enyl]methanol
CID 161489982
(1R,2S,3S,4R)-1,4-bis(hydroxymethyl)cyclopentane-1,2,3,4-tetrol
CID 54199383
trans-(1R,2R)-3,3,5,5-tetramethylcyclopentane-1,2-diol
CID 71370676

Frequently Asked Questions

What is the IUPAC name of [(3aR,6S)-6-(hydroxymethyl)-4,4,6-trimethyl-2,3,3a,5-tetrahydropentalen-1-yl]methanol?
The IUPAC name of [(3aR,6S)-6-(hydroxymethyl)-4,4,6-trimethyl-2,3,3a,5-tetrahydropentalen-1-yl]methanol (CID 132558225) is [(3aR,6S)-6-(hydroxymethyl)-4,4,6-trimethyl-2,3,3a,5-tetrahydropentalen-1-yl]methanol.
What is the SMILES notation for [(3aR,6S)-6-(hydroxymethyl)-4,4,6-trimethyl-2,3,3a,5-tetrahydropentalen-1-yl]methanol?
The canonical SMILES for [(3aR,6S)-6-(hydroxymethyl)-4,4,6-trimethyl-2,3,3a,5-tetrahydropentalen-1-yl]methanol is CC1(C)C[C@](C)(CO)C2=C(CO)CC[C@@H]21.
What is the InChIKey of [(3aR,6S)-6-(hydroxymethyl)-4,4,6-trimethyl-2,3,3a,5-tetrahydropentalen-1-yl]methanol?
The InChIKey is QOJBCNDBPGPJNR-GXFFZTMASA-N. The full InChI is InChI=1S/C13H22O2/c1-12(2)7-13(3,8-15)11-9(6-14)4-5-10(11)12/h10,14-15H,4-8H2,1-3H3/t10-,13+/m0/s1.
What are the key properties of [(3aR,6S)-6-(hydroxymethyl)-4,4,6-trimethyl-2,3,3a,5-tetrahydropentalen-1-yl]methanol?
[(3aR,6S)-6-(hydroxymethyl)-4,4,6-trimethyl-2,3,3a,5-tetrahydropentalen-1-yl]methanol has a molecular weight of 210.32 g/mol, XLogP of 2.11, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,6S)-6-(hydroxymethyl)-4,4,6-trimethyl-2,3,3a,5-tetrahydropentalen-1-yl]methanol is sourced from PubChem (CID 132558225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).