(4R,6aS)-6a-[(3S,4Z)-4-(1-hydroxyethylidene)-3-methyl-5-oxooxolan-3-yl]-4-methyl-5,6-dihydro-4H-cyclopenta[b]furan-2-one

C15H18O5 — CID 139598339

IUPAC(4R,6aS)-6a-[(3S,4Z)-4-(1-hydroxyethylidene)-3-methyl-5-oxooxolan-3-yl]-4-methyl-5,6-dihydro-4H-cyclopenta[b]furan-2-one
SMILESC/C(O)=C1/C(=O)OC[C@@]1(C)[C@]12CC[C@@H](C)C1=CC(=O)O2
InChIInChI=1S/C15H18O5/c1-8-4-5-15(10(8)6-11(17)20-15)14(3)7-19-13(18)12(14)9(2)16/h6,8,16H,4-5,7H2,1-3H3/b12-9+/t8-,14-,15+/m1/s1
InChIKeyBNZPLOIWSCIKOP-NKAAZWESSA-N
MW278.30 g/mol
LogP2.03
Rot. Bonds1

About (4R,6aS)-6a-[(3S,4Z)-4-(1-hydroxyethylidene)-3-methyl-5-oxooxolan-3-yl]-4-methyl-5,6-dihydro-4H-cyclopenta[b]furan-2-one

(4R,6aS)-6a-[(3S,4Z)-4-(1-hydroxyethylidene)-3-methyl-5-oxooxolan-3-yl]-4-methyl-5,6-dihydro-4H-cyclopenta[b]furan-2-one (PubChem CID 139598339) has the molecular formula C15H18O5 and a molecular weight of 278.30 g/mol. Its IUPAC name is (4R,6aS)-6a-[(3S,4Z)-4-(1-hydroxyethylidene)-3-methyl-5-oxooxolan-3-yl]-4-methyl-5,6-dihydro-4H-cyclopenta[b]furan-2-one.

Molecular Properties

Compound Name(4R,6aS)-6a-[(3S,4Z)-4-(1-hydroxyethylidene)-3-methyl-5-oxooxolan-3-yl]-4-methyl-5,6-dihydro-4H-cyclopenta[b]furan-2-one
PubChem CID139598339
Molecular FormulaC15H18O5
Molecular Weight278.30 g/mol
Exact Mass278.12
IUPAC Name(4R,6aS)-6a-[(3S,4Z)-4-(1-hydroxyethylidene)-3-methyl-5-oxooxolan-3-yl]-4-methyl-5,6-dihydro-4H-cyclopenta[b]furan-2-one
SMILESC/C(O)=C1/C(=O)OC[C@@]1(C)[C@]12CC[C@@H](C)C1=CC(=O)O2
InChIInChI=1S/C15H18O5/c1-8-4-5-15(10(8)6-11(17)20-15)14(3)7-19-13(18)12(14)9(2)16/h6,8,16H,4-5,7H2,1-3H3/b12-9+/t8-,14-,15+/m1/s1
InChIKeyBNZPLOIWSCIKOP-NKAAZWESSA-N
XLogP2.03
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.30
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4R,6aS)-6a-[(3S,4Z)-4-(1-hydroxyethylidene)-3-methyl-5-oxooxolan-3-yl]-4-methyl-5,6-dihydro-4H-cyclopenta[b]furan-2-one?
The IUPAC name of (4R,6aS)-6a-[(3S,4Z)-4-(1-hydroxyethylidene)-3-methyl-5-oxooxolan-3-yl]-4-methyl-5,6-dihydro-4H-cyclopenta[b]furan-2-one (CID 139598339) is (4R,6aS)-6a-[(3S,4Z)-4-(1-hydroxyethylidene)-3-methyl-5-oxooxolan-3-yl]-4-methyl-5,6-dihydro-4H-cyclopenta[b]furan-2-one.
What is the SMILES notation for (4R,6aS)-6a-[(3S,4Z)-4-(1-hydroxyethylidene)-3-methyl-5-oxooxolan-3-yl]-4-methyl-5,6-dihydro-4H-cyclopenta[b]furan-2-one?
The canonical SMILES for (4R,6aS)-6a-[(3S,4Z)-4-(1-hydroxyethylidene)-3-methyl-5-oxooxolan-3-yl]-4-methyl-5,6-dihydro-4H-cyclopenta[b]furan-2-one is C/C(O)=C1/C(=O)OC[C@@]1(C)[C@]12CC[C@@H](C)C1=CC(=O)O2.
What is the InChIKey of (4R,6aS)-6a-[(3S,4Z)-4-(1-hydroxyethylidene)-3-methyl-5-oxooxolan-3-yl]-4-methyl-5,6-dihydro-4H-cyclopenta[b]furan-2-one?
The InChIKey is BNZPLOIWSCIKOP-NKAAZWESSA-N. The full InChI is InChI=1S/C15H18O5/c1-8-4-5-15(10(8)6-11(17)20-15)14(3)7-19-13(18)12(14)9(2)16/h6,8,16H,4-5,7H2,1-3H3/b12-9+/t8-,14-,15+/m1/s1.
What are the key properties of (4R,6aS)-6a-[(3S,4Z)-4-(1-hydroxyethylidene)-3-methyl-5-oxooxolan-3-yl]-4-methyl-5,6-dihydro-4H-cyclopenta[b]furan-2-one?
(4R,6aS)-6a-[(3S,4Z)-4-(1-hydroxyethylidene)-3-methyl-5-oxooxolan-3-yl]-4-methyl-5,6-dihydro-4H-cyclopenta[b]furan-2-one has a molecular weight of 278.30 g/mol, XLogP of 2.03, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,6aS)-6a-[(3S,4Z)-4-(1-hydroxyethylidene)-3-methyl-5-oxooxolan-3-yl]-4-methyl-5,6-dihydro-4H-cyclopenta[b]furan-2-one is sourced from PubChem (CID 139598339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).