5-benzhydrylidene-3,3-dimethyl-3a,4,6,6a-tetrahydrocyclopenta[c]furan-1-one

C22H22O2 — CID 629143

IUPAC5-benzhydrylidene-3,3-dimethyl-3a,4,6,6a-tetrahydrocyclopenta[c]furan-1-one
SMILESCC1(C)OC(=O)C2CC(=C(c3ccccc3)c3ccccc3)CC21
InChIInChI=1S/C22H22O2/c1-22(2)19-14-17(13-18(19)21(23)24-22)20(15-9-5-3-6-10-15)16-11-7-4-8-12-16/h3-12,18-19H,13-14H2,1-2H3
InChIKeyKGIGVNSUYAOYJB-UHFFFAOYSA-N
MW318.42 g/mol
LogP4.85
Rot. Bonds2

About 5-benzhydrylidene-3,3-dimethyl-3a,4,6,6a-tetrahydrocyclopenta[c]furan-1-one

5-benzhydrylidene-3,3-dimethyl-3a,4,6,6a-tetrahydrocyclopenta[c]furan-1-one (PubChem CID 629143) has the molecular formula C22H22O2 and a molecular weight of 318.42 g/mol. Its IUPAC name is 5-benzhydrylidene-3,3-dimethyl-3a,4,6,6a-tetrahydrocyclopenta[c]furan-1-one.

Molecular Properties

Compound Name5-benzhydrylidene-3,3-dimethyl-3a,4,6,6a-tetrahydrocyclopenta[c]furan-1-one
PubChem CID629143
Molecular FormulaC22H22O2
Molecular Weight318.42 g/mol
Exact Mass318.16
IUPAC Name5-benzhydrylidene-3,3-dimethyl-3a,4,6,6a-tetrahydrocyclopenta[c]furan-1-one
SMILESCC1(C)OC(=O)C2CC(=C(c3ccccc3)c3ccccc3)CC21
InChIInChI=1S/C22H22O2/c1-22(2)19-14-17(13-18(19)21(23)24-22)20(15-9-5-3-6-10-15)16-11-7-4-8-12-16/h3-12,18-19H,13-14H2,1-2H3
InChIKeyKGIGVNSUYAOYJB-UHFFFAOYSA-N
XLogP4.85
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.42
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-benzhydrylidene-3,3-dimethyl-3a,4,6,6a-tetrahydrocyclopenta[c]furan-1-one?
The IUPAC name of 5-benzhydrylidene-3,3-dimethyl-3a,4,6,6a-tetrahydrocyclopenta[c]furan-1-one (CID 629143) is 5-benzhydrylidene-3,3-dimethyl-3a,4,6,6a-tetrahydrocyclopenta[c]furan-1-one.
What is the SMILES notation for 5-benzhydrylidene-3,3-dimethyl-3a,4,6,6a-tetrahydrocyclopenta[c]furan-1-one?
The canonical SMILES for 5-benzhydrylidene-3,3-dimethyl-3a,4,6,6a-tetrahydrocyclopenta[c]furan-1-one is CC1(C)OC(=O)C2CC(=C(c3ccccc3)c3ccccc3)CC21.
What is the InChIKey of 5-benzhydrylidene-3,3-dimethyl-3a,4,6,6a-tetrahydrocyclopenta[c]furan-1-one?
The InChIKey is KGIGVNSUYAOYJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22O2/c1-22(2)19-14-17(13-18(19)21(23)24-22)20(15-9-5-3-6-10-15)16-11-7-4-8-12-16/h3-12,18-19H,13-14H2,1-2H3.
What are the key properties of 5-benzhydrylidene-3,3-dimethyl-3a,4,6,6a-tetrahydrocyclopenta[c]furan-1-one?
5-benzhydrylidene-3,3-dimethyl-3a,4,6,6a-tetrahydrocyclopenta[c]furan-1-one has a molecular weight of 318.42 g/mol, XLogP of 4.85, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzhydrylidene-3,3-dimethyl-3a,4,6,6a-tetrahydrocyclopenta[c]furan-1-one is sourced from PubChem (CID 629143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).