4-methyl-3,4,6,7,8,8a-hexahydro-2H-chromene-2,7-diol

C10H16O3 — CID 123327681

IUPAC4-methyl-3,4,6,7,8,8a-hexahydro-2H-chromene-2,7-diol
SMILESCC1CC(O)OC2CC(O)CC=C12
InChIInChI=1S/C10H16O3/c1-6-4-10(12)13-9-5-7(11)2-3-8(6)9/h3,6-7,9-12H,2,4-5H2,1H3
InChIKeyIIWGHEZZJKPOET-UHFFFAOYSA-N
MW184.24 g/mol
LogP0.81
Rot. Bonds

About 4-methyl-3,4,6,7,8,8a-hexahydro-2H-chromene-2,7-diol

4-methyl-3,4,6,7,8,8a-hexahydro-2H-chromene-2,7-diol (PubChem CID 123327681) has the molecular formula C10H16O3 and a molecular weight of 184.24 g/mol. Its IUPAC name is 4-methyl-3,4,6,7,8,8a-hexahydro-2H-chromene-2,7-diol.

Molecular Properties

Compound Name4-methyl-3,4,6,7,8,8a-hexahydro-2H-chromene-2,7-diol
PubChem CID123327681
Molecular FormulaC10H16O3
Molecular Weight184.24 g/mol
Exact Mass184.11
IUPAC Name4-methyl-3,4,6,7,8,8a-hexahydro-2H-chromene-2,7-diol
SMILESCC1CC(O)OC2CC(O)CC=C12
InChIInChI=1S/C10H16O3/c1-6-4-10(12)13-9-5-7(11)2-3-8(6)9/h3,6-7,9-12H,2,4-5H2,1H3
InChIKeyIIWGHEZZJKPOET-UHFFFAOYSA-N
XLogP0.81
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.24
LogP ≤ 50.81
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

(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[(1S,6S)-6-hydroxy-6-methyl-3-propan-2-ylcyclohex-2-en-1-yl]oxyoxane-3,4,5-triol
CID 162961062
(4R,5S,6R)-5-methyl-6-[(E)-prop-1-enyl]oxane-2,4-diol
CID 11229058
(3S,6R)-3-methyl-6-[(2E)-penta-2,4-dien-2-yl]oxan-2-ol
CID 134950068
(E,2S,3R,4S)-3-methoxy-6-[(2S,3R,6S)-6-methoxy-3,6-dimethyloxan-2-yl]-2,4-dimethylhept-5-en-1-ol
CID 134974363
(E,2S,3R,4S)-3-methoxy-2,4-dimethyl-6-[(2S,3R,6S)-3-methyl-1,7-dioxaspiro[5.5]undecan-2-yl]hept-5-en-1-ol
CID 134974664
(E)-3-methoxy-6-(6-methoxy-3,6-dimethyloxan-2-yl)-2,4-dimethylhept-5-en-1-ol
CID 134974810
(E)-3-methoxy-2,4-dimethyl-6-(3-methyl-1,7-dioxaspiro[5.5]undecan-2-yl)hept-5-en-1-ol
CID 134974811
Nicotabacoside D
CID 163203587
6-[2-[(1S,2S,6R,8S,8aR)-8-hydroxy-2,6-dimethyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]ethyl]oxane-2,4-diol
CID 59033088
(8S,8aR)-3,4,6,7,8,8a-hexahydro-2H-chromen-8-ylmethanol
CID 68154423
3,4,6,7,8,8a-hexahydro-2H-chromen-8-ylmethanol
CID 68179764
[(8S)-3,4,6,7,8,8a-hexahydro-2H-chromen-8-yl]methanol
CID 68179765

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3,4,6,7,8,8a-hexahydro-2H-chromene-2,7-diol?
The IUPAC name of 4-methyl-3,4,6,7,8,8a-hexahydro-2H-chromene-2,7-diol (CID 123327681) is 4-methyl-3,4,6,7,8,8a-hexahydro-2H-chromene-2,7-diol.
What is the SMILES notation for 4-methyl-3,4,6,7,8,8a-hexahydro-2H-chromene-2,7-diol?
The canonical SMILES for 4-methyl-3,4,6,7,8,8a-hexahydro-2H-chromene-2,7-diol is CC1CC(O)OC2CC(O)CC=C12.
What is the InChIKey of 4-methyl-3,4,6,7,8,8a-hexahydro-2H-chromene-2,7-diol?
The InChIKey is IIWGHEZZJKPOET-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O3/c1-6-4-10(12)13-9-5-7(11)2-3-8(6)9/h3,6-7,9-12H,2,4-5H2,1H3.
What are the key properties of 4-methyl-3,4,6,7,8,8a-hexahydro-2H-chromene-2,7-diol?
4-methyl-3,4,6,7,8,8a-hexahydro-2H-chromene-2,7-diol has a molecular weight of 184.24 g/mol, XLogP of 0.81, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3,4,6,7,8,8a-hexahydro-2H-chromene-2,7-diol is sourced from PubChem (CID 123327681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).