(1S,3aR,6aS)-3a-(benzenesulfonyl)-1-pentyl-4,5,6,6a-tetrahydro-1H-cyclopenta[c]furan-3-one

C18H24O4S — CID 15483070

IUPAC(1S,3aR,6aS)-3a-(benzenesulfonyl)-1-pentyl-4,5,6,6a-tetrahydro-1H-cyclopenta[c]furan-3-one
SMILESCCCCC[C@@H]1OC(=O)[C@@]2(S(=O)(=O)c3ccccc3)CCC[C@@H]12
InChIInChI=1S/C18H24O4S/c1-2-3-5-12-16-15-11-8-13-18(15,17(19)22-16)23(20,21)14-9-6-4-7-10-14/h4,6-7,9-10,15-16H,2-3,5,8,11-13H2,1H3/t15-,16-,18+/m0/s1
InChIKeyIVFODDKHYWEFOO-XYJFISCASA-N
MW336.45 g/mol
LogP3.50
Rot. Bonds6

About (1S,3aR,6aS)-3a-(benzenesulfonyl)-1-pentyl-4,5,6,6a-tetrahydro-1H-cyclopenta[c]furan-3-one

(1S,3aR,6aS)-3a-(benzenesulfonyl)-1-pentyl-4,5,6,6a-tetrahydro-1H-cyclopenta[c]furan-3-one (PubChem CID 15483070) has the molecular formula C18H24O4S and a molecular weight of 336.45 g/mol. Its IUPAC name is (1S,3aR,6aS)-3a-(benzenesulfonyl)-1-pentyl-4,5,6,6a-tetrahydro-1H-cyclopenta[c]furan-3-one.

Molecular Properties

Compound Name(1S,3aR,6aS)-3a-(benzenesulfonyl)-1-pentyl-4,5,6,6a-tetrahydro-1H-cyclopenta[c]furan-3-one
PubChem CID15483070
Molecular FormulaC18H24O4S
Molecular Weight336.45 g/mol
Exact Mass336.14
IUPAC Name(1S,3aR,6aS)-3a-(benzenesulfonyl)-1-pentyl-4,5,6,6a-tetrahydro-1H-cyclopenta[c]furan-3-one
SMILESCCCCC[C@@H]1OC(=O)[C@@]2(S(=O)(=O)c3ccccc3)CCC[C@@H]12
InChIInChI=1S/C18H24O4S/c1-2-3-5-12-16-15-11-8-13-18(15,17(19)22-16)23(20,21)14-9-6-4-7-10-14/h4,6-7,9-10,15-16H,2-3,5,8,11-13H2,1H3/t15-,16-,18+/m0/s1
InChIKeyIVFODDKHYWEFOO-XYJFISCASA-N
XLogP3.50
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.45
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(3S,4R,5R)-3-(benzenesulfonyl)-4-(2-oct-7-enoxyethyl)-5-propyloxolan-2-one
CID 44580280
(3S,4R,5R)-3-(benzenesulfonyl)-4-(2-oct-7-enoxyethyl)-3-prop-2-enyl-5-propyloxolan-2-one
CID 44580281
(3S,4R,5R)-3-(benzenesulfonyl)-4-(2-hydroxyethyl)-3-prop-2-enyl-5-propyloxolan-2-one
CID 11394036
(3S,4R,5R)-3-(benzenesulfonyl)-3,4-bis(prop-2-enyl)-5-propyloxolan-2-one
CID 11739536
(3S,4R,5R)-3-(benzenesulfonyl)-3-but-3-enyl-4-(2-hydroxyethyl)-5-propyloxolan-2-one
CID 44580243
(3S,4R,5R)-3-(benzenesulfonyl)-3-but-3-enyl-4-prop-2-enyl-5-propyloxolan-2-one
CID 44580244
(3R,3aS,7aS)-7a-(benzenesulfonyl)-3-propyl-3,3a,4,7-tetrahydro-2-benzofuran-1-one
CID 44580245
(3R,3aR,8aS)-8a-(benzenesulfonyl)-3-propyl-3a,4,7,8-tetrahydro-3H-cyclohepta[c]furan-1-one
CID 44580279
(1R,11Z,14S,17R)-14-(benzenesulfonyl)-17-propyl-4,16-dioxabicyclo[12.3.0]heptadec-11-en-15-one
CID 44580282
Cyclopentyl 2-methyl-3-[4-(trifluoromethylsulfonyl)phenyl]propanoate
CID 174373102
Cyclopentyl 2-methyl-3-[3-(trifluoromethylsulfonyl)phenyl]propanoate
CID 174373947
13-[3-(Benzenesulfonyl)-2-methylpropyl]-oxacyclotridecan-2-one
CID 20456628

Frequently Asked Questions

What is the IUPAC name of (1S,3aR,6aS)-3a-(benzenesulfonyl)-1-pentyl-4,5,6,6a-tetrahydro-1H-cyclopenta[c]furan-3-one?
The IUPAC name of (1S,3aR,6aS)-3a-(benzenesulfonyl)-1-pentyl-4,5,6,6a-tetrahydro-1H-cyclopenta[c]furan-3-one (CID 15483070) is (1S,3aR,6aS)-3a-(benzenesulfonyl)-1-pentyl-4,5,6,6a-tetrahydro-1H-cyclopenta[c]furan-3-one.
What is the SMILES notation for (1S,3aR,6aS)-3a-(benzenesulfonyl)-1-pentyl-4,5,6,6a-tetrahydro-1H-cyclopenta[c]furan-3-one?
The canonical SMILES for (1S,3aR,6aS)-3a-(benzenesulfonyl)-1-pentyl-4,5,6,6a-tetrahydro-1H-cyclopenta[c]furan-3-one is CCCCC[C@@H]1OC(=O)[C@@]2(S(=O)(=O)c3ccccc3)CCC[C@@H]12.
What is the InChIKey of (1S,3aR,6aS)-3a-(benzenesulfonyl)-1-pentyl-4,5,6,6a-tetrahydro-1H-cyclopenta[c]furan-3-one?
The InChIKey is IVFODDKHYWEFOO-XYJFISCASA-N. The full InChI is InChI=1S/C18H24O4S/c1-2-3-5-12-16-15-11-8-13-18(15,17(19)22-16)23(20,21)14-9-6-4-7-10-14/h4,6-7,9-10,15-16H,2-3,5,8,11-13H2,1H3/t15-,16-,18+/m0/s1.
What are the key properties of (1S,3aR,6aS)-3a-(benzenesulfonyl)-1-pentyl-4,5,6,6a-tetrahydro-1H-cyclopenta[c]furan-3-one?
(1S,3aR,6aS)-3a-(benzenesulfonyl)-1-pentyl-4,5,6,6a-tetrahydro-1H-cyclopenta[c]furan-3-one has a molecular weight of 336.45 g/mol, XLogP of 3.50, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3aR,6aS)-3a-(benzenesulfonyl)-1-pentyl-4,5,6,6a-tetrahydro-1H-cyclopenta[c]furan-3-one is sourced from PubChem (CID 15483070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).