(3aR,6S,6aS)-3a-methyl-6-[(E)-2-phenylethenyl]-4,5,6,6a-tetrahydro-1H-cyclopenta[c]furan-3-one

C16H18O2 — CID 162401019

IUPAC(3aR,6S,6aS)-3a-methyl-6-[(E)-2-phenylethenyl]-4,5,6,6a-tetrahydro-1H-cyclopenta[c]furan-3-one
SMILESC[C@@]12CC[C@@H](/C=C/c3ccccc3)[C@@H]1COC2=O
InChIInChI=1S/C16H18O2/c1-16-10-9-13(14(16)11-18-15(16)17)8-7-12-5-3-2-4-6-12/h2-8,13-14H,9-11H2,1H3/b8-7+/t13-,14+,16-/m1/s1
InChIKeyQNOMFDGLGBOPFN-LJABONGZSA-N
MW242.32 g/mol
LogP3.29
Rot. Bonds2

About (3aR,6S,6aS)-3a-methyl-6-[(E)-2-phenylethenyl]-4,5,6,6a-tetrahydro-1H-cyclopenta[c]furan-3-one

(3aR,6S,6aS)-3a-methyl-6-[(E)-2-phenylethenyl]-4,5,6,6a-tetrahydro-1H-cyclopenta[c]furan-3-one (PubChem CID 162401019) has the molecular formula C16H18O2 and a molecular weight of 242.32 g/mol. Its IUPAC name is (3aR,6S,6aS)-3a-methyl-6-[(E)-2-phenylethenyl]-4,5,6,6a-tetrahydro-1H-cyclopenta[c]furan-3-one.

Molecular Properties

Compound Name(3aR,6S,6aS)-3a-methyl-6-[(E)-2-phenylethenyl]-4,5,6,6a-tetrahydro-1H-cyclopenta[c]furan-3-one
PubChem CID162401019
Molecular FormulaC16H18O2
Molecular Weight242.32 g/mol
Exact Mass242.13
IUPAC Name(3aR,6S,6aS)-3a-methyl-6-[(E)-2-phenylethenyl]-4,5,6,6a-tetrahydro-1H-cyclopenta[c]furan-3-one
SMILESC[C@@]12CC[C@@H](/C=C/c3ccccc3)[C@@H]1COC2=O
InChIInChI=1S/C16H18O2/c1-16-10-9-13(14(16)11-18-15(16)17)8-7-12-5-3-2-4-6-12/h2-8,13-14H,9-11H2,1H3/b8-7+/t13-,14+,16-/m1/s1
InChIKeyQNOMFDGLGBOPFN-LJABONGZSA-N
XLogP3.29
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.32
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (3aR,6S,6aS)-3a-methyl-6-[(E)-2-phenylethenyl]-4,5,6,6a-tetrahydro-1H-cyclopenta[c]furan-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

9,9-Fluorenedipropionic acid, diethyl ester
CID 33767
(3S,3aR,6aS)-3-Benzyl-hexahydro-cyclopenta[b]furan-2-one
CID 15449319
2,2,3-Trimethyl-4-phenylcyclopentanecarboxylic acid
CID 4529220
3-Benzyloxolan-2-one
CID 562758
Dihydro-4-(phenylmethyl)-2(3H)-furanone
CID 5150640
(3R,3aR,6aS)-3-Benzyl-hexahydro-cyclopenta[b]furan-2-one
CID 15449320
3-Ethyl-3-phenyloxolan-2-one
CID 19986
methyl (1S,3S,4R)-2,2,3-trimethyl-4-phenylcyclopentane-1-carboxylate
CID 24982300
methyl (1R,3S,4R)-2,2,3-trimethyl-4-phenylcyclopentane-1-carboxylate
CID 24982154
(1R,3S,4R)-2,2,3-trimethyl-4-phenylcyclopentane-1-carboxylic acid
CID 24982159
(3R,4R)-3,4-dibenzyloxolan-2-one
CID 11448508
Ethyl 4-(4-tert-butylphenyl)butanoate
CID 15365030

Frequently Asked Questions

What is the IUPAC name of (3aR,6S,6aS)-3a-methyl-6-[(E)-2-phenylethenyl]-4,5,6,6a-tetrahydro-1H-cyclopenta[c]furan-3-one?
The IUPAC name of (3aR,6S,6aS)-3a-methyl-6-[(E)-2-phenylethenyl]-4,5,6,6a-tetrahydro-1H-cyclopenta[c]furan-3-one (CID 162401019) is (3aR,6S,6aS)-3a-methyl-6-[(E)-2-phenylethenyl]-4,5,6,6a-tetrahydro-1H-cyclopenta[c]furan-3-one.
What is the SMILES notation for (3aR,6S,6aS)-3a-methyl-6-[(E)-2-phenylethenyl]-4,5,6,6a-tetrahydro-1H-cyclopenta[c]furan-3-one?
The canonical SMILES for (3aR,6S,6aS)-3a-methyl-6-[(E)-2-phenylethenyl]-4,5,6,6a-tetrahydro-1H-cyclopenta[c]furan-3-one is C[C@@]12CC[C@@H](/C=C/c3ccccc3)[C@@H]1COC2=O.
What is the InChIKey of (3aR,6S,6aS)-3a-methyl-6-[(E)-2-phenylethenyl]-4,5,6,6a-tetrahydro-1H-cyclopenta[c]furan-3-one?
The InChIKey is QNOMFDGLGBOPFN-LJABONGZSA-N. The full InChI is InChI=1S/C16H18O2/c1-16-10-9-13(14(16)11-18-15(16)17)8-7-12-5-3-2-4-6-12/h2-8,13-14H,9-11H2,1H3/b8-7+/t13-,14+,16-/m1/s1.
What are the key properties of (3aR,6S,6aS)-3a-methyl-6-[(E)-2-phenylethenyl]-4,5,6,6a-tetrahydro-1H-cyclopenta[c]furan-3-one?
(3aR,6S,6aS)-3a-methyl-6-[(E)-2-phenylethenyl]-4,5,6,6a-tetrahydro-1H-cyclopenta[c]furan-3-one has a molecular weight of 242.32 g/mol, XLogP of 3.29, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6S,6aS)-3a-methyl-6-[(E)-2-phenylethenyl]-4,5,6,6a-tetrahydro-1H-cyclopenta[c]furan-3-one is sourced from PubChem (CID 162401019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).