4a-(hydroxymethyl)-7-methyl-2,3,4,5,6,8a-hexahydrochromen-3-ol

C11H18O3 — CID 130142468

IUPAC4a-(hydroxymethyl)-7-methyl-2,3,4,5,6,8a-hexahydrochromen-3-ol
SMILESCC1=CC2OCC(O)CC2(CO)CC1
InChIInChI=1S/C11H18O3/c1-8-2-3-11(7-12)5-9(13)6-14-10(11)4-8/h4,9-10,12-13H,2-3,5-7H2,1H3
InChIKeyJMYIFMBNPWWPPV-UHFFFAOYSA-N
MW198.26 g/mol
LogP0.86
Rot. Bonds1

About 4a-(hydroxymethyl)-7-methyl-2,3,4,5,6,8a-hexahydrochromen-3-ol

4a-(hydroxymethyl)-7-methyl-2,3,4,5,6,8a-hexahydrochromen-3-ol (PubChem CID 130142468) has the molecular formula C11H18O3 and a molecular weight of 198.26 g/mol. Its IUPAC name is 4a-(hydroxymethyl)-7-methyl-2,3,4,5,6,8a-hexahydrochromen-3-ol.

Molecular Properties

Compound Name4a-(hydroxymethyl)-7-methyl-2,3,4,5,6,8a-hexahydrochromen-3-ol
PubChem CID130142468
Molecular FormulaC11H18O3
Molecular Weight198.26 g/mol
Exact Mass198.13
IUPAC Name4a-(hydroxymethyl)-7-methyl-2,3,4,5,6,8a-hexahydrochromen-3-ol
SMILESCC1=CC2OCC(O)CC2(CO)CC1
InChIInChI=1S/C11H18O3/c1-8-2-3-11(7-12)5-9(13)6-14-10(11)4-8/h4,9-10,12-13H,2-3,5-7H2,1H3
InChIKeyJMYIFMBNPWWPPV-UHFFFAOYSA-N
XLogP0.86
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.26
LogP ≤ 50.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

7,9a,9b-trimethyl-2,3,4,5a,8,9-hexahydro-1H-cyclopenta[c]chromene-2,3a-diol
CID 75051998
(1S,2S,7S,9S,10R,12R)-2-(hydroxymethyl)-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-10-ol
CID 50918830
(1R,2S,7R,9S,10S,11S,12S)-2-(hydroxymethyl)-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-10,11-diol
CID 92957162
(3aS,7aS)-6-methyl-3a-propyl-3,4,5,7a-tetrahydro-1-benzofuran-2-one
CID 169408909
(1R,2S,7S,9S,11R)-2-(hydroxymethyl)-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-11-ol
CID 50918787
(1S,2R,7S,9S,11R,12S)-2-(hydroxymethyl)-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-11-ol
CID 98460975
(1R)-1,4,4,7-tetramethyl-2,3,3a,5a,8,9-hexahydro-1H-cyclopenta[c][1]benzofuran
CID 91747468
(1R,4R,9S,12S,13R)-7,13-dimethyl-2,10-dioxatetracyclo[10.2.1.04,9.04,13]pentadec-7-ene-1,12-diol
CID 11277116
3-oxabicyclo[4.1.0]heptan-6-ylmethanol
CID 131073665
6-methyl-2-oxo-3,4,5,7a-tetrahydro-1-benzofuran-3a-carbonyl chloride
CID 71439675
1-(hydroxymethyl)bicyclo[2.1.1]hexan-5-ol
CID 85373343
(1R,2S,5Z,9E,11S,12S)-5-(hydroxymethyl)-1,9-dimethyl-12-propan-2-yl-15-oxabicyclo[9.3.1]pentadeca-5,9-diene-2,12-diol
CID 71624290

Frequently Asked Questions

What is the IUPAC name of 4a-(hydroxymethyl)-7-methyl-2,3,4,5,6,8a-hexahydrochromen-3-ol?
The IUPAC name of 4a-(hydroxymethyl)-7-methyl-2,3,4,5,6,8a-hexahydrochromen-3-ol (CID 130142468) is 4a-(hydroxymethyl)-7-methyl-2,3,4,5,6,8a-hexahydrochromen-3-ol.
What is the SMILES notation for 4a-(hydroxymethyl)-7-methyl-2,3,4,5,6,8a-hexahydrochromen-3-ol?
The canonical SMILES for 4a-(hydroxymethyl)-7-methyl-2,3,4,5,6,8a-hexahydrochromen-3-ol is CC1=CC2OCC(O)CC2(CO)CC1.
What is the InChIKey of 4a-(hydroxymethyl)-7-methyl-2,3,4,5,6,8a-hexahydrochromen-3-ol?
The InChIKey is JMYIFMBNPWWPPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O3/c1-8-2-3-11(7-12)5-9(13)6-14-10(11)4-8/h4,9-10,12-13H,2-3,5-7H2,1H3.
What are the key properties of 4a-(hydroxymethyl)-7-methyl-2,3,4,5,6,8a-hexahydrochromen-3-ol?
4a-(hydroxymethyl)-7-methyl-2,3,4,5,6,8a-hexahydrochromen-3-ol has a molecular weight of 198.26 g/mol, XLogP of 0.86, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4a-(hydroxymethyl)-7-methyl-2,3,4,5,6,8a-hexahydrochromen-3-ol is sourced from PubChem (CID 130142468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).