(3R,3aR,8aS)-8a-(benzenesulfonyl)-3-propyl-3a,4,7,8-tetrahydro-3H-cyclohepta[c]furan-1-one

C18H22O4S — CID 44580279

IUPAC(3R,3aR,8aS)-8a-(benzenesulfonyl)-3-propyl-3a,4,7,8-tetrahydro-3H-cyclohepta[c]furan-1-one
SMILESCCC[C@H]1OC(=O)[C@]2(S(=O)(=O)c3ccccc3)CCC=CC[C@H]12
InChIInChI=1S/C18H22O4S/c1-2-9-16-15-12-7-4-8-13-18(15,17(19)22-16)23(20,21)14-10-5-3-6-11-14/h3-7,10-11,15-16H,2,8-9,12-13H2,1H3/t15-,16-,18+/m1/s1
InChIKeySBVWYLPPJJGTFE-NUJGCVRESA-N
MW334.44 g/mol
LogP3.28
Rot. Bonds4

About (3R,3aR,8aS)-8a-(benzenesulfonyl)-3-propyl-3a,4,7,8-tetrahydro-3H-cyclohepta[c]furan-1-one

(3R,3aR,8aS)-8a-(benzenesulfonyl)-3-propyl-3a,4,7,8-tetrahydro-3H-cyclohepta[c]furan-1-one (PubChem CID 44580279) has the molecular formula C18H22O4S and a molecular weight of 334.44 g/mol. Its IUPAC name is (3R,3aR,8aS)-8a-(benzenesulfonyl)-3-propyl-3a,4,7,8-tetrahydro-3H-cyclohepta[c]furan-1-one.

Molecular Properties

Compound Name(3R,3aR,8aS)-8a-(benzenesulfonyl)-3-propyl-3a,4,7,8-tetrahydro-3H-cyclohepta[c]furan-1-one
PubChem CID44580279
Molecular FormulaC18H22O4S
Molecular Weight334.44 g/mol
Exact Mass334.12
IUPAC Name(3R,3aR,8aS)-8a-(benzenesulfonyl)-3-propyl-3a,4,7,8-tetrahydro-3H-cyclohepta[c]furan-1-one
SMILESCCC[C@H]1OC(=O)[C@]2(S(=O)(=O)c3ccccc3)CCC=CC[C@H]12
InChIInChI=1S/C18H22O4S/c1-2-9-16-15-12-7-4-8-13-18(15,17(19)22-16)23(20,21)14-10-5-3-6-11-14/h3-7,10-11,15-16H,2,8-9,12-13H2,1H3/t15-,16-,18+/m1/s1
InChIKeySBVWYLPPJJGTFE-NUJGCVRESA-N
XLogP3.28
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.44
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R,3aR,8aS)-8a-(benzenesulfonyl)-3-propyl-3a,4,7,8-tetrahydro-3H-cyclohepta[c]furan-1-one?
The IUPAC name of (3R,3aR,8aS)-8a-(benzenesulfonyl)-3-propyl-3a,4,7,8-tetrahydro-3H-cyclohepta[c]furan-1-one (CID 44580279) is (3R,3aR,8aS)-8a-(benzenesulfonyl)-3-propyl-3a,4,7,8-tetrahydro-3H-cyclohepta[c]furan-1-one.
What is the SMILES notation for (3R,3aR,8aS)-8a-(benzenesulfonyl)-3-propyl-3a,4,7,8-tetrahydro-3H-cyclohepta[c]furan-1-one?
The canonical SMILES for (3R,3aR,8aS)-8a-(benzenesulfonyl)-3-propyl-3a,4,7,8-tetrahydro-3H-cyclohepta[c]furan-1-one is CCC[C@H]1OC(=O)[C@]2(S(=O)(=O)c3ccccc3)CCC=CC[C@H]12.
What is the InChIKey of (3R,3aR,8aS)-8a-(benzenesulfonyl)-3-propyl-3a,4,7,8-tetrahydro-3H-cyclohepta[c]furan-1-one?
The InChIKey is SBVWYLPPJJGTFE-NUJGCVRESA-N. The full InChI is InChI=1S/C18H22O4S/c1-2-9-16-15-12-7-4-8-13-18(15,17(19)22-16)23(20,21)14-10-5-3-6-11-14/h3-7,10-11,15-16H,2,8-9,12-13H2,1H3/t15-,16-,18+/m1/s1.
What are the key properties of (3R,3aR,8aS)-8a-(benzenesulfonyl)-3-propyl-3a,4,7,8-tetrahydro-3H-cyclohepta[c]furan-1-one?
(3R,3aR,8aS)-8a-(benzenesulfonyl)-3-propyl-3a,4,7,8-tetrahydro-3H-cyclohepta[c]furan-1-one has a molecular weight of 334.44 g/mol, XLogP of 3.28, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aR,8aS)-8a-(benzenesulfonyl)-3-propyl-3a,4,7,8-tetrahydro-3H-cyclohepta[c]furan-1-one is sourced from PubChem (CID 44580279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).