(3aS,4S,6aR)-3,3,6a-trimethyl-4-[(E)-2-phenylethenyl]-3a,4,5,6-tetrahydrocyclopenta[c]furan-1-one

C18H22O2 — CID 162401024

IUPAC(3aS,4S,6aR)-3,3,6a-trimethyl-4-[(E)-2-phenylethenyl]-3a,4,5,6-tetrahydrocyclopenta[c]furan-1-one
SMILESCC1(C)OC(=O)[C@]2(C)CC[C@@H](/C=C/c3ccccc3)[C@H]12
InChIInChI=1S/C18H22O2/c1-17(2)15-14(10-9-13-7-5-4-6-8-13)11-12-18(15,3)16(19)20-17/h4-10,14-15H,11-12H2,1-3H3/b10-9+/t14-,15-,18-/m1/s1
InChIKeyZLMDZXGRBLLASL-CCKNDOKRSA-N
MW270.37 g/mol
LogP4.07
Rot. Bonds2

About (3aS,4S,6aR)-3,3,6a-trimethyl-4-[(E)-2-phenylethenyl]-3a,4,5,6-tetrahydrocyclopenta[c]furan-1-one

(3aS,4S,6aR)-3,3,6a-trimethyl-4-[(E)-2-phenylethenyl]-3a,4,5,6-tetrahydrocyclopenta[c]furan-1-one (PubChem CID 162401024) has the molecular formula C18H22O2 and a molecular weight of 270.37 g/mol. Its IUPAC name is (3aS,4S,6aR)-3,3,6a-trimethyl-4-[(E)-2-phenylethenyl]-3a,4,5,6-tetrahydrocyclopenta[c]furan-1-one.

Molecular Properties

Compound Name(3aS,4S,6aR)-3,3,6a-trimethyl-4-[(E)-2-phenylethenyl]-3a,4,5,6-tetrahydrocyclopenta[c]furan-1-one
PubChem CID162401024
Molecular FormulaC18H22O2
Molecular Weight270.37 g/mol
Exact Mass270.16
IUPAC Name(3aS,4S,6aR)-3,3,6a-trimethyl-4-[(E)-2-phenylethenyl]-3a,4,5,6-tetrahydrocyclopenta[c]furan-1-one
SMILESCC1(C)OC(=O)[C@]2(C)CC[C@@H](/C=C/c3ccccc3)[C@H]12
InChIInChI=1S/C18H22O2/c1-17(2)15-14(10-9-13-7-5-4-6-8-13)11-12-18(15,3)16(19)20-17/h4-10,14-15H,11-12H2,1-3H3/b10-9+/t14-,15-,18-/m1/s1
InChIKeyZLMDZXGRBLLASL-CCKNDOKRSA-N
XLogP4.07
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.37
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

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Related Compounds

(3S,3aR,6aS)-3-Benzyl-hexahydro-cyclopenta[b]furan-2-one
CID 15449319
2,2,3-Trimethyl-4-phenylcyclopentanecarboxylic acid
CID 4529220
(3R,3aR,6aS)-3-Benzyl-hexahydro-cyclopenta[b]furan-2-one
CID 15449320
(3R,5R)-3,5-dimethyl-5-(12-phenyldodecyl)dihydrofuran-2(3H)-one
CID 11783315
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,5S)-3,5-dimethyl-5-(12-phenyldodecyl)dihydrofuran-2(3H)-one
CID 23583360
(3S,5S)-3,5-dimethyl-5-(12-phenyldodecyl)dihydrofuran-2(3H)-one
CID 49800156
(3S,5R)-3,5-dimethyl-5-(12-phenyldodecyl)dihydrofuran-2(3H)-one
CID 10970396
Solafuranone
CID 11107208
Methyl 3-benzyl-2,2-dimethyl-5-oxooxolane-3-carboxylate
CID 49837732

Frequently Asked Questions

What is the IUPAC name of (3aS,4S,6aR)-3,3,6a-trimethyl-4-[(E)-2-phenylethenyl]-3a,4,5,6-tetrahydrocyclopenta[c]furan-1-one?
The IUPAC name of (3aS,4S,6aR)-3,3,6a-trimethyl-4-[(E)-2-phenylethenyl]-3a,4,5,6-tetrahydrocyclopenta[c]furan-1-one (CID 162401024) is (3aS,4S,6aR)-3,3,6a-trimethyl-4-[(E)-2-phenylethenyl]-3a,4,5,6-tetrahydrocyclopenta[c]furan-1-one.
What is the SMILES notation for (3aS,4S,6aR)-3,3,6a-trimethyl-4-[(E)-2-phenylethenyl]-3a,4,5,6-tetrahydrocyclopenta[c]furan-1-one?
The canonical SMILES for (3aS,4S,6aR)-3,3,6a-trimethyl-4-[(E)-2-phenylethenyl]-3a,4,5,6-tetrahydrocyclopenta[c]furan-1-one is CC1(C)OC(=O)[C@]2(C)CC[C@@H](/C=C/c3ccccc3)[C@H]12.
What is the InChIKey of (3aS,4S,6aR)-3,3,6a-trimethyl-4-[(E)-2-phenylethenyl]-3a,4,5,6-tetrahydrocyclopenta[c]furan-1-one?
The InChIKey is ZLMDZXGRBLLASL-CCKNDOKRSA-N. The full InChI is InChI=1S/C18H22O2/c1-17(2)15-14(10-9-13-7-5-4-6-8-13)11-12-18(15,3)16(19)20-17/h4-10,14-15H,11-12H2,1-3H3/b10-9+/t14-,15-,18-/m1/s1.
What are the key properties of (3aS,4S,6aR)-3,3,6a-trimethyl-4-[(E)-2-phenylethenyl]-3a,4,5,6-tetrahydrocyclopenta[c]furan-1-one?
(3aS,4S,6aR)-3,3,6a-trimethyl-4-[(E)-2-phenylethenyl]-3a,4,5,6-tetrahydrocyclopenta[c]furan-1-one has a molecular weight of 270.37 g/mol, XLogP of 4.07, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4S,6aR)-3,3,6a-trimethyl-4-[(E)-2-phenylethenyl]-3a,4,5,6-tetrahydrocyclopenta[c]furan-1-one is sourced from PubChem (CID 162401024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).