(7aS)-3,7,7-trimethyl-7aH-1-benzofuran-2,4-dione

C11H12O3 — CID 642880

IUPAC(7aS)-3,7,7-trimethyl-7aH-1-benzofuran-2,4-dione
SMILESCC1=C2C(=O)C=CC(C)(C)[C@@H]2OC1=O
InChIInChI=1S/C11H12O3/c1-6-8-7(12)4-5-11(2,3)9(8)14-10(6)13/h4-5,9H,1-3H3/t9-/m1/s1
InChIKeyQWYFYUKUYUUFDC-SECBINFHSA-N
MW192.21 g/mol
LogP1.39
Rot. Bonds

About (7aS)-3,7,7-trimethyl-7aH-1-benzofuran-2,4-dione

(7aS)-3,7,7-trimethyl-7aH-1-benzofuran-2,4-dione (PubChem CID 642880) has the molecular formula C11H12O3 and a molecular weight of 192.21 g/mol. Its IUPAC name is (7aS)-3,7,7-trimethyl-7aH-1-benzofuran-2,4-dione.

Molecular Properties

Compound Name(7aS)-3,7,7-trimethyl-7aH-1-benzofuran-2,4-dione
PubChem CID642880
Molecular FormulaC11H12O3
Molecular Weight192.21 g/mol
Exact Mass192.08
IUPAC Name(7aS)-3,7,7-trimethyl-7aH-1-benzofuran-2,4-dione
SMILESCC1=C2C(=O)C=CC(C)(C)[C@@H]2OC1=O
InChIInChI=1S/C11H12O3/c1-6-8-7(12)4-5-11(2,3)9(8)14-10(6)13/h4-5,9H,1-3H3/t9-/m1/s1
InChIKeyQWYFYUKUYUUFDC-SECBINFHSA-N
XLogP1.39
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.21
LogP ≤ 51.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

Asteriscunolide A
CID 13919624
(4Z,7E,10S)-5,9,9-trimethyl-11-oxabicyclo[8.2.1]trideca-1(13),4,7-triene-6,12-dione
CID 13919626
(4E,7E,10S)-5,9,9-Trimethyl-11-oxabicyclo[8.2.1]trideca-1(13),4,7-triene-6,12-dione
CID 13919627
(4Z,7E)-5,9,9-trimethyl-11-oxabicyclo[8.2.1]trideca-1(13),4,7-triene-6,12-dione
CID 21725258
(4E,7E)-5,9,9-Trimethyl-11-oxabicyclo[8.2.1]trideca-1(13),4,7-triene-6,12-dione
CID 13919623
Asteriscunolide B
CID 13919625
(4Z,7Z,10R)-5,9,9-trimethyl-11-oxabicyclo[8.2.1]trideca-1(13),4,7-triene-6,12-dione
CID 38362320
5,9,9-Trimethyl-11-oxabicyclo[8.2.1]trideca-1(13),4,7-triene-6,12-dione
CID 44511055
(4E,7E,10R)-5,9,9-trimethyl-11-oxabicyclo[8.2.1]trideca-1(13),4,7-triene-6,12-dione
CID 92977572
(4Z,7E,10R)-5,9,9-trimethyl-11-oxabicyclo[8.2.1]trideca-1(13),4,7-triene-6,12-dione
CID 98086581
(4Z,7Z)-5,9,9-Trimethyl-11-oxabicyclo[8.2.1]trideca-1(13),4,7-triene-6,12-dione
CID 21725256
(7Z)-5,9,9-Trimethyl-11-oxabicyclo[8.2.1]trideca-1(13),4,7-triene-6,12-dione
CID 44715505

Frequently Asked Questions

What is the IUPAC name of (7aS)-3,7,7-trimethyl-7aH-1-benzofuran-2,4-dione?
The IUPAC name of (7aS)-3,7,7-trimethyl-7aH-1-benzofuran-2,4-dione (CID 642880) is (7aS)-3,7,7-trimethyl-7aH-1-benzofuran-2,4-dione.
What is the SMILES notation for (7aS)-3,7,7-trimethyl-7aH-1-benzofuran-2,4-dione?
The canonical SMILES for (7aS)-3,7,7-trimethyl-7aH-1-benzofuran-2,4-dione is CC1=C2C(=O)C=CC(C)(C)[C@@H]2OC1=O.
What is the InChIKey of (7aS)-3,7,7-trimethyl-7aH-1-benzofuran-2,4-dione?
The InChIKey is QWYFYUKUYUUFDC-SECBINFHSA-N. The full InChI is InChI=1S/C11H12O3/c1-6-8-7(12)4-5-11(2,3)9(8)14-10(6)13/h4-5,9H,1-3H3/t9-/m1/s1.
What are the key properties of (7aS)-3,7,7-trimethyl-7aH-1-benzofuran-2,4-dione?
(7aS)-3,7,7-trimethyl-7aH-1-benzofuran-2,4-dione has a molecular weight of 192.21 g/mol, XLogP of 1.39, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (7aS)-3,7,7-trimethyl-7aH-1-benzofuran-2,4-dione is sourced from PubChem (CID 642880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).