7-(5-hydroxy-3-methylpentyl)-7,8-dimethyl-5,6,6a,8,9,10-hexahydro-1H-benzo[d][2]benzofuran-3-one

C20H32O3 — CID 162870852

IUPAC7-(5-hydroxy-3-methylpentyl)-7,8-dimethyl-5,6,6a,8,9,10-hexahydro-1H-benzo[d][2]benzofuran-3-one
SMILESCC(CCO)CCC1(C)C(C)CCC23COC(=O)C2=CCCC31
InChIInChI=1S/C20H32O3/c1-14(9-12-21)7-10-19(3)15(2)8-11-20-13-23-18(22)16(20)5-4-6-17(19)20/h5,14-15,17,21H,4,6-13H2,1-3H3
InChIKeyURPINZMXYYKSJU-UHFFFAOYSA-N
MW320.47 g/mol
LogP4.10
Rot. Bonds5

About 7-(5-hydroxy-3-methylpentyl)-7,8-dimethyl-5,6,6a,8,9,10-hexahydro-1H-benzo[d][2]benzofuran-3-one

7-(5-hydroxy-3-methylpentyl)-7,8-dimethyl-5,6,6a,8,9,10-hexahydro-1H-benzo[d][2]benzofuran-3-one (PubChem CID 162870852) has the molecular formula C20H32O3 and a molecular weight of 320.47 g/mol. Its IUPAC name is 7-(5-hydroxy-3-methylpentyl)-7,8-dimethyl-5,6,6a,8,9,10-hexahydro-1H-benzo[d][2]benzofuran-3-one.

Molecular Properties

Compound Name7-(5-hydroxy-3-methylpentyl)-7,8-dimethyl-5,6,6a,8,9,10-hexahydro-1H-benzo[d][2]benzofuran-3-one
PubChem CID162870852
Molecular FormulaC20H32O3
Molecular Weight320.47 g/mol
Exact Mass320.24
IUPAC Name7-(5-hydroxy-3-methylpentyl)-7,8-dimethyl-5,6,6a,8,9,10-hexahydro-1H-benzo[d][2]benzofuran-3-one
SMILESCC(CCO)CCC1(C)C(C)CCC23COC(=O)C2=CCCC31
InChIInChI=1S/C20H32O3/c1-14(9-12-21)7-10-19(3)15(2)8-11-20-13-23-18(22)16(20)5-4-6-17(19)20/h5,14-15,17,21H,4,6-13H2,1-3H3
InChIKeyURPINZMXYYKSJU-UHFFFAOYSA-N
XLogP4.10
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.47
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 7-(5-hydroxy-3-methylpentyl)-7,8-dimethyl-5,6,6a,8,9,10-hexahydro-1H-benzo[d][2]benzofuran-3-one with MolForge

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Related Compounds

(6aR,7S,8R,10aS)-7-[(2R)-2-hydroxy-2-(5-oxo-2H-furan-3-yl)ethyl]-7,8-dimethyl-5,6,6a,8,9,10-hexahydro-1H-benzo[d][2]benzofuran-3-one
CID 162906744
[(1S)-2-[(6aS,7S,8R,10aS)-7,8-dimethyl-3-oxo-5,6,6a,8,9,10-hexahydro-1H-benzo[d][2]benzofuran-7-yl]-1-(furan-3-yl)ethyl] acetate
CID 162998456
(4aR,5S,6S,8aS)-5-[(3R)-4-carboxy-3-methylbutyl]-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylic acid
CID 163083713
(2S)-2-[2-[(1S,2R,4aR,8aR)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]ethyl]-4-hydroxybutanal
CID 162939506
(6aR,7R,8S,9R,10aS)-9-hydroxy-7,8-dimethyl-7-[2-(5-oxo-2H-furan-4-yl)ethyl]-5,6,6a,8,9,10-hexahydro-1H-benzo[d][2]benzofuran-3-one
CID 162992378
(5R,6aR,7S,8S,10aR)-5-hydroxy-7-[2-[(2S)-2-hydroxy-5-oxo-2H-furan-3-yl]ethyl]-7,8-dimethyl-5,6,6a,8,9,10-hexahydro-1H-benzo[d][2]benzofuran-3-one
CID 95790231
5-[(1S,2R,4aR)-5-formyl-1,2,4a-trimethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpentanoic acid
CID 23786409
7,8-dimethyl-7-[2-(5-oxo-2H-furan-4-yl)ethyl]-1,5,6,6a,8,10-hexahydrobenzo[d][2]benzofuran-3,9-dione
CID 14262819
7-[2-(furan-3-yl)ethyl]-9-hydroxy-7,8-dimethyl-5,6,6a,8,9,10-hexahydro-1H-benzo[d][2]benzofuran-3-one
CID 14262616
4-[2-[(1S,2R,4aR,8aR)-5-(hydroxymethyl)-1,2,4a-trimethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]ethyl]-2H-furan-5-one
CID 171117854
(3R)-5-[(1S,2R,4aS,8aS)-5-(acetyloxymethyl)-1,2,4a-trimethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpentanoic acid
CID 162915903
(3S)-5-[(1S,2R,4aR,8aS)-5-(acetyloxymethyl)-1,2,4a-trimethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpentanoic acid
CID 38349651

Frequently Asked Questions

What is the IUPAC name of 7-(5-hydroxy-3-methylpentyl)-7,8-dimethyl-5,6,6a,8,9,10-hexahydro-1H-benzo[d][2]benzofuran-3-one?
The IUPAC name of 7-(5-hydroxy-3-methylpentyl)-7,8-dimethyl-5,6,6a,8,9,10-hexahydro-1H-benzo[d][2]benzofuran-3-one (CID 162870852) is 7-(5-hydroxy-3-methylpentyl)-7,8-dimethyl-5,6,6a,8,9,10-hexahydro-1H-benzo[d][2]benzofuran-3-one.
What is the SMILES notation for 7-(5-hydroxy-3-methylpentyl)-7,8-dimethyl-5,6,6a,8,9,10-hexahydro-1H-benzo[d][2]benzofuran-3-one?
The canonical SMILES for 7-(5-hydroxy-3-methylpentyl)-7,8-dimethyl-5,6,6a,8,9,10-hexahydro-1H-benzo[d][2]benzofuran-3-one is CC(CCO)CCC1(C)C(C)CCC23COC(=O)C2=CCCC31.
What is the InChIKey of 7-(5-hydroxy-3-methylpentyl)-7,8-dimethyl-5,6,6a,8,9,10-hexahydro-1H-benzo[d][2]benzofuran-3-one?
The InChIKey is URPINZMXYYKSJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32O3/c1-14(9-12-21)7-10-19(3)15(2)8-11-20-13-23-18(22)16(20)5-4-6-17(19)20/h5,14-15,17,21H,4,6-13H2,1-3H3.
What are the key properties of 7-(5-hydroxy-3-methylpentyl)-7,8-dimethyl-5,6,6a,8,9,10-hexahydro-1H-benzo[d][2]benzofuran-3-one?
7-(5-hydroxy-3-methylpentyl)-7,8-dimethyl-5,6,6a,8,9,10-hexahydro-1H-benzo[d][2]benzofuran-3-one has a molecular weight of 320.47 g/mol, XLogP of 4.10, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(5-hydroxy-3-methylpentyl)-7,8-dimethyl-5,6,6a,8,9,10-hexahydro-1H-benzo[d][2]benzofuran-3-one is sourced from PubChem (CID 162870852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).