(1S,4R)-1-(benzenesulfonyl)-4-methyl-4-(4-methylcyclohex-3-en-1-yl)-3-oxabicyclo[3.1.0]hexan-2-one

C19H22O4S — CID 102235635

IUPAC(1S,4R)-1-(benzenesulfonyl)-4-methyl-4-(4-methylcyclohex-3-en-1-yl)-3-oxabicyclo[3.1.0]hexan-2-one
SMILESCC1=CCC([C@@]2(C)OC(=O)[C@]3(S(=O)(=O)c4ccccc4)CC23)CC1
InChIInChI=1S/C19H22O4S/c1-13-8-10-14(11-9-13)18(2)16-12-19(16,17(20)23-18)24(21,22)15-6-4-3-5-7-15/h3-8,14,16H,9-12H2,1-2H3/t14?,16?,18-,19+/m1/s1
InChIKeyDZONHMNHPZAMMV-DCHPOBJKSA-N
MW346.45 g/mol
LogP3.28
Rot. Bonds3

About (1S,4R)-1-(benzenesulfonyl)-4-methyl-4-(4-methylcyclohex-3-en-1-yl)-3-oxabicyclo[3.1.0]hexan-2-one

(1S,4R)-1-(benzenesulfonyl)-4-methyl-4-(4-methylcyclohex-3-en-1-yl)-3-oxabicyclo[3.1.0]hexan-2-one (PubChem CID 102235635) has the molecular formula C19H22O4S and a molecular weight of 346.45 g/mol. Its IUPAC name is (1S,4R)-1-(benzenesulfonyl)-4-methyl-4-(4-methylcyclohex-3-en-1-yl)-3-oxabicyclo[3.1.0]hexan-2-one.

Molecular Properties

Compound Name(1S,4R)-1-(benzenesulfonyl)-4-methyl-4-(4-methylcyclohex-3-en-1-yl)-3-oxabicyclo[3.1.0]hexan-2-one
PubChem CID102235635
Molecular FormulaC19H22O4S
Molecular Weight346.45 g/mol
Exact Mass346.12
IUPAC Name(1S,4R)-1-(benzenesulfonyl)-4-methyl-4-(4-methylcyclohex-3-en-1-yl)-3-oxabicyclo[3.1.0]hexan-2-one
SMILESCC1=CCC([C@@]2(C)OC(=O)[C@]3(S(=O)(=O)c4ccccc4)CC23)CC1
InChIInChI=1S/C19H22O4S/c1-13-8-10-14(11-9-13)18(2)16-12-19(16,17(20)23-18)24(21,22)15-6-4-3-5-7-15/h3-8,14,16H,9-12H2,1-2H3/t14?,16?,18-,19+/m1/s1
InChIKeyDZONHMNHPZAMMV-DCHPOBJKSA-N
XLogP3.28
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.45
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 (1S,4R)-1-(benzenesulfonyl)-4-methyl-4-(4-methylcyclohex-3-en-1-yl)-3-oxabicyclo[3.1.0]hexan-2-one?
The IUPAC name of (1S,4R)-1-(benzenesulfonyl)-4-methyl-4-(4-methylcyclohex-3-en-1-yl)-3-oxabicyclo[3.1.0]hexan-2-one (CID 102235635) is (1S,4R)-1-(benzenesulfonyl)-4-methyl-4-(4-methylcyclohex-3-en-1-yl)-3-oxabicyclo[3.1.0]hexan-2-one.
What is the SMILES notation for (1S,4R)-1-(benzenesulfonyl)-4-methyl-4-(4-methylcyclohex-3-en-1-yl)-3-oxabicyclo[3.1.0]hexan-2-one?
The canonical SMILES for (1S,4R)-1-(benzenesulfonyl)-4-methyl-4-(4-methylcyclohex-3-en-1-yl)-3-oxabicyclo[3.1.0]hexan-2-one is CC1=CCC([C@@]2(C)OC(=O)[C@]3(S(=O)(=O)c4ccccc4)CC23)CC1.
What is the InChIKey of (1S,4R)-1-(benzenesulfonyl)-4-methyl-4-(4-methylcyclohex-3-en-1-yl)-3-oxabicyclo[3.1.0]hexan-2-one?
The InChIKey is DZONHMNHPZAMMV-DCHPOBJKSA-N. The full InChI is InChI=1S/C19H22O4S/c1-13-8-10-14(11-9-13)18(2)16-12-19(16,17(20)23-18)24(21,22)15-6-4-3-5-7-15/h3-8,14,16H,9-12H2,1-2H3/t14?,16?,18-,19+/m1/s1.
What are the key properties of (1S,4R)-1-(benzenesulfonyl)-4-methyl-4-(4-methylcyclohex-3-en-1-yl)-3-oxabicyclo[3.1.0]hexan-2-one?
(1S,4R)-1-(benzenesulfonyl)-4-methyl-4-(4-methylcyclohex-3-en-1-yl)-3-oxabicyclo[3.1.0]hexan-2-one has a molecular weight of 346.45 g/mol, XLogP of 3.28, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R)-1-(benzenesulfonyl)-4-methyl-4-(4-methylcyclohex-3-en-1-yl)-3-oxabicyclo[3.1.0]hexan-2-one is sourced from PubChem (CID 102235635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).