4-[2-[(3aS,7aS)-2-acetyl-4,4,7a-trimethyl-3a,5,6,7-tetrahydro-3H-inden-1-yl]ethyl]-2H-furan-5-one

C20H28O3 — CID 10245248

IUPAC4-[2-[(3aS,7aS)-2-acetyl-4,4,7a-trimethyl-3a,5,6,7-tetrahydro-3H-inden-1-yl]ethyl]-2H-furan-5-one
SMILESCC(=O)C1=C(CCC2=CCOC2=O)[C@@]2(C)CCCC(C)(C)[C@@H]2C1
InChIInChI=1S/C20H28O3/c1-13(21)15-12-17-19(2,3)9-5-10-20(17,4)16(15)7-6-14-8-11-23-18(14)22/h8,17H,5-7,9-12H2,1-4H3/t17-,20+/m0/s1
InChIKeyMRQFLDWSKAQYHQ-FXAWDEMLSA-N
MW316.44 g/mol
LogP4.37
Rot. Bonds4

About 4-[2-[(3aS,7aS)-2-acetyl-4,4,7a-trimethyl-3a,5,6,7-tetrahydro-3H-inden-1-yl]ethyl]-2H-furan-5-one

4-[2-[(3aS,7aS)-2-acetyl-4,4,7a-trimethyl-3a,5,6,7-tetrahydro-3H-inden-1-yl]ethyl]-2H-furan-5-one (PubChem CID 10245248) has the molecular formula C20H28O3 and a molecular weight of 316.44 g/mol. Its IUPAC name is 4-[2-[(3aS,7aS)-2-acetyl-4,4,7a-trimethyl-3a,5,6,7-tetrahydro-3H-inden-1-yl]ethyl]-2H-furan-5-one.

Molecular Properties

Compound Name4-[2-[(3aS,7aS)-2-acetyl-4,4,7a-trimethyl-3a,5,6,7-tetrahydro-3H-inden-1-yl]ethyl]-2H-furan-5-one
PubChem CID10245248
Molecular FormulaC20H28O3
Molecular Weight316.44 g/mol
Exact Mass316.20
IUPAC Name4-[2-[(3aS,7aS)-2-acetyl-4,4,7a-trimethyl-3a,5,6,7-tetrahydro-3H-inden-1-yl]ethyl]-2H-furan-5-one
SMILESCC(=O)C1=C(CCC2=CCOC2=O)[C@@]2(C)CCCC(C)(C)[C@@H]2C1
InChIInChI=1S/C20H28O3/c1-13(21)15-12-17-19(2,3)9-5-10-20(17,4)16(15)7-6-14-8-11-23-18(14)22/h8,17H,5-7,9-12H2,1-4H3/t17-,20+/m0/s1
InChIKeyMRQFLDWSKAQYHQ-FXAWDEMLSA-N
XLogP4.37
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.44
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 4-[2-[(3aS,7aS)-2-acetyl-4,4,7a-trimethyl-3a,5,6,7-tetrahydro-3H-inden-1-yl]ethyl]-2H-furan-5-one with MolForge

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Related Compounds

Methyl (1S,4aR,5S,8aR)-5-(2-(2,5-dihydro-2-oxo-3-furanyl)ethyl)decahydro-1,4a-dimethyl-6-methylene-1-naphthalenecarboxylate
CID 161721
Cinnamolide
CID 12303261
16-Acetoxy-6-oxo-7,13-labdadien-15-oic acid
CID 45359949
(1S,4aR,5S)-1,4a-Dimethyl-6-methylene-5-[2-(2-oxo-2,5-dihydro-furan-3-yl)-ethyl]-decahydro-naphthalene-1-carboxylic acid methyl ester
CID 15965493
(+)-Petasin
CID 5281526
Isopetasin
CID 5318627
Helioscopinolide E
CID 11565893
methyl 1,4a-dimethyl-6-methylidene-5-[2-(5-oxo-2H-furan-4-yl)ethyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate
CID 14845503
Isodehydroluffariellolide
CID 6450975
Desoxyarticulin
CID 129907261
Tussilagonone
CID 13919188
(-)-Juvabione
CID 86634

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(3aS,7aS)-2-acetyl-4,4,7a-trimethyl-3a,5,6,7-tetrahydro-3H-inden-1-yl]ethyl]-2H-furan-5-one?
The IUPAC name of 4-[2-[(3aS,7aS)-2-acetyl-4,4,7a-trimethyl-3a,5,6,7-tetrahydro-3H-inden-1-yl]ethyl]-2H-furan-5-one (CID 10245248) is 4-[2-[(3aS,7aS)-2-acetyl-4,4,7a-trimethyl-3a,5,6,7-tetrahydro-3H-inden-1-yl]ethyl]-2H-furan-5-one.
What is the SMILES notation for 4-[2-[(3aS,7aS)-2-acetyl-4,4,7a-trimethyl-3a,5,6,7-tetrahydro-3H-inden-1-yl]ethyl]-2H-furan-5-one?
The canonical SMILES for 4-[2-[(3aS,7aS)-2-acetyl-4,4,7a-trimethyl-3a,5,6,7-tetrahydro-3H-inden-1-yl]ethyl]-2H-furan-5-one is CC(=O)C1=C(CCC2=CCOC2=O)[C@@]2(C)CCCC(C)(C)[C@@H]2C1.
What is the InChIKey of 4-[2-[(3aS,7aS)-2-acetyl-4,4,7a-trimethyl-3a,5,6,7-tetrahydro-3H-inden-1-yl]ethyl]-2H-furan-5-one?
The InChIKey is MRQFLDWSKAQYHQ-FXAWDEMLSA-N. The full InChI is InChI=1S/C20H28O3/c1-13(21)15-12-17-19(2,3)9-5-10-20(17,4)16(15)7-6-14-8-11-23-18(14)22/h8,17H,5-7,9-12H2,1-4H3/t17-,20+/m0/s1.
What are the key properties of 4-[2-[(3aS,7aS)-2-acetyl-4,4,7a-trimethyl-3a,5,6,7-tetrahydro-3H-inden-1-yl]ethyl]-2H-furan-5-one?
4-[2-[(3aS,7aS)-2-acetyl-4,4,7a-trimethyl-3a,5,6,7-tetrahydro-3H-inden-1-yl]ethyl]-2H-furan-5-one has a molecular weight of 316.44 g/mol, XLogP of 4.37, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(3aS,7aS)-2-acetyl-4,4,7a-trimethyl-3a,5,6,7-tetrahydro-3H-inden-1-yl]ethyl]-2H-furan-5-one is sourced from PubChem (CID 10245248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).