(2Z,3S,3aS,7aR)-3-hydroxy-3,6-dimethyl-2-(3-methylbutylidene)-7,7a-dihydro-3aH-1-benzofuran-4-one

C15H22O3 — CID 139207517

IUPAC(2Z,3S,3aS,7aR)-3-hydroxy-3,6-dimethyl-2-(3-methylbutylidene)-7,7a-dihydro-3aH-1-benzofuran-4-one
SMILESCC1=CC(=O)[C@H]2[C@@H](C1)O/C(=C\CC(C)C)[C@@]2(C)O
InChIInChI=1S/C15H22O3/c1-9(2)5-6-13-15(4,17)14-11(16)7-10(3)8-12(14)18-13/h6-7,9,12,14,17H,5,8H2,1-4H3/b13-6-/t12-,14+,15-/m1/s1
InChIKeyFDGAMQLPZSKWFP-FRPWFYLFSA-N
MW250.34 g/mol
LogP2.60
Rot. Bonds2

About (2Z,3S,3aS,7aR)-3-hydroxy-3,6-dimethyl-2-(3-methylbutylidene)-7,7a-dihydro-3aH-1-benzofuran-4-one

(2Z,3S,3aS,7aR)-3-hydroxy-3,6-dimethyl-2-(3-methylbutylidene)-7,7a-dihydro-3aH-1-benzofuran-4-one (PubChem CID 139207517) has the molecular formula C15H22O3 and a molecular weight of 250.34 g/mol. Its IUPAC name is (2Z,3S,3aS,7aR)-3-hydroxy-3,6-dimethyl-2-(3-methylbutylidene)-7,7a-dihydro-3aH-1-benzofuran-4-one.

Molecular Properties

Compound Name(2Z,3S,3aS,7aR)-3-hydroxy-3,6-dimethyl-2-(3-methylbutylidene)-7,7a-dihydro-3aH-1-benzofuran-4-one
PubChem CID139207517
Molecular FormulaC15H22O3
Molecular Weight250.34 g/mol
Exact Mass250.16
IUPAC Name(2Z,3S,3aS,7aR)-3-hydroxy-3,6-dimethyl-2-(3-methylbutylidene)-7,7a-dihydro-3aH-1-benzofuran-4-one
SMILESCC1=CC(=O)[C@H]2[C@@H](C1)O/C(=C\CC(C)C)[C@@]2(C)O
InChIInChI=1S/C15H22O3/c1-9(2)5-6-13-15(4,17)14-11(16)7-10(3)8-12(14)18-13/h6-7,9,12,14,17H,5,8H2,1-4H3/b13-6-/t12-,14+,15-/m1/s1
InChIKeyFDGAMQLPZSKWFP-FRPWFYLFSA-N
XLogP2.60
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 10399769
(2Z,3R,3aR,7aS)-3,6-dimethyl-2-(3-methylbut-2-enylidene)-3-triethylsilyloxy-7,7a-dihydro-3aH-1-benzofuran-4-one
CID 23253672
(2S,3R,3aR,7aS)-3-hydroxy-2-methoxy-2-(3-methoxy-3-methylbut-1-enyl)-3,6-dimethyl-7,7a-dihydro-3aH-1-benzofuran-4-one
CID 162861776
(2S,3R,3aR,7aS)-2-[1-[1-[(2S,3R,3aR,7aS)-3-hydroxy-2-methoxy-3,6-dimethyl-4-oxo-7,7a-dihydro-3aH-1-benzofuran-2-yl]-3-methylbut-2-enoxy]-3-methylbut-2-enyl]-2,3-dihydroxy-3,6-dimethyl-7,7a-dihydro-3aH-1-benzofuran-4-one
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Frequently Asked Questions

What is the IUPAC name of (2Z,3S,3aS,7aR)-3-hydroxy-3,6-dimethyl-2-(3-methylbutylidene)-7,7a-dihydro-3aH-1-benzofuran-4-one?
The IUPAC name of (2Z,3S,3aS,7aR)-3-hydroxy-3,6-dimethyl-2-(3-methylbutylidene)-7,7a-dihydro-3aH-1-benzofuran-4-one (CID 139207517) is (2Z,3S,3aS,7aR)-3-hydroxy-3,6-dimethyl-2-(3-methylbutylidene)-7,7a-dihydro-3aH-1-benzofuran-4-one.
What is the SMILES notation for (2Z,3S,3aS,7aR)-3-hydroxy-3,6-dimethyl-2-(3-methylbutylidene)-7,7a-dihydro-3aH-1-benzofuran-4-one?
The canonical SMILES for (2Z,3S,3aS,7aR)-3-hydroxy-3,6-dimethyl-2-(3-methylbutylidene)-7,7a-dihydro-3aH-1-benzofuran-4-one is CC1=CC(=O)[C@H]2[C@@H](C1)O/C(=C\CC(C)C)[C@@]2(C)O.
What is the InChIKey of (2Z,3S,3aS,7aR)-3-hydroxy-3,6-dimethyl-2-(3-methylbutylidene)-7,7a-dihydro-3aH-1-benzofuran-4-one?
The InChIKey is FDGAMQLPZSKWFP-FRPWFYLFSA-N. The full InChI is InChI=1S/C15H22O3/c1-9(2)5-6-13-15(4,17)14-11(16)7-10(3)8-12(14)18-13/h6-7,9,12,14,17H,5,8H2,1-4H3/b13-6-/t12-,14+,15-/m1/s1.
What are the key properties of (2Z,3S,3aS,7aR)-3-hydroxy-3,6-dimethyl-2-(3-methylbutylidene)-7,7a-dihydro-3aH-1-benzofuran-4-one?
(2Z,3S,3aS,7aR)-3-hydroxy-3,6-dimethyl-2-(3-methylbutylidene)-7,7a-dihydro-3aH-1-benzofuran-4-one has a molecular weight of 250.34 g/mol, XLogP of 2.60, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,3S,3aS,7aR)-3-hydroxy-3,6-dimethyl-2-(3-methylbutylidene)-7,7a-dihydro-3aH-1-benzofuran-4-one is sourced from PubChem (CID 139207517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).