(3-methyl-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl)methanol

C10H18O2 — CID 112757608

IUPAC(3-methyl-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl)methanol
SMILESCC1COC2CCCC(CO)C12
InChIInChI=1S/C10H18O2/c1-7-6-12-9-4-2-3-8(5-11)10(7)9/h7-11H,2-6H2,1H3
InChIKeyLTUIIADWBLYGHK-UHFFFAOYSA-N
MW170.25 g/mol
LogP1.43
Rot. Bonds1

About (3-methyl-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl)methanol

(3-methyl-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl)methanol (PubChem CID 112757608) has the molecular formula C10H18O2 and a molecular weight of 170.25 g/mol. Its IUPAC name is (3-methyl-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl)methanol.

Molecular Properties

Compound Name(3-methyl-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl)methanol
PubChem CID112757608
Molecular FormulaC10H18O2
Molecular Weight170.25 g/mol
Exact Mass170.13
IUPAC Name(3-methyl-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl)methanol
SMILESCC1COC2CCCC(CO)C12
InChIInChI=1S/C10H18O2/c1-7-6-12-9-4-2-3-8(5-11)10(7)9/h7-11H,2-6H2,1H3
InChIKeyLTUIIADWBLYGHK-UHFFFAOYSA-N
XLogP1.43
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.25
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(3R,3aR,4R,7aS)-3-methyl-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-amine
CID 129413344
[(2S,3S,3aR,4R,7aS)-2,3-dimethyl-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]methanol
CID 129413335
[(3aR,4R,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]methanol
CID 124676363
(3R,3aR,6aR)-3-methyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan
CID 89392959
(2,3-dimethylcyclohexyl)methanol
CID 58590234
7-oxabicyclo[4.1.0]heptan-2-ylmethanol
CID 18506442
4-iodo-2-[(2-iodocyclopentyl)methyl]-5-methyloxane
CID 155441799
[(3R,4S)-4-methyloxolan-3-yl]methanol
CID 95165244
(4-methyloxolan-3-yl)methanol
CID 53402099
(3S,3aR,9aR)-3-methyl-2,3,3a,4,5,6,7,8,9,9a-decahydrocycloocta[b]furan
CID 101159206
[(1S,2S)-2-methylcyclopropyl]methanol
CID 7869082
[(2S,3S,5R)-2,5-dimethyloxolan-3-yl]methanol
CID 171816838

Frequently Asked Questions

What is the IUPAC name of (3-methyl-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl)methanol?
The IUPAC name of (3-methyl-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl)methanol (CID 112757608) is (3-methyl-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl)methanol.
What is the SMILES notation for (3-methyl-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl)methanol?
The canonical SMILES for (3-methyl-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl)methanol is CC1COC2CCCC(CO)C12.
What is the InChIKey of (3-methyl-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl)methanol?
The InChIKey is LTUIIADWBLYGHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O2/c1-7-6-12-9-4-2-3-8(5-11)10(7)9/h7-11H,2-6H2,1H3.
What are the key properties of (3-methyl-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl)methanol?
(3-methyl-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl)methanol has a molecular weight of 170.25 g/mol, XLogP of 1.43, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methyl-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl)methanol is sourced from PubChem (CID 112757608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).