(5R)-2-(benzenesulfinyl)-5-[(1S)-1-methoxy-2-prop-2-enoxy-2-[(4S,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]ethyl]cyclohex-2-en-1-one

C24H32O6S — CID 25017949

IUPAC(5R)-2-(benzenesulfinyl)-5-[(1S)-1-methoxy-2-prop-2-enoxy-2-[(4S,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]ethyl]cyclohex-2-en-1-one
SMILESC=CCOC([C@@H](OC)[C@@H]1CC=C(S(=O)c2ccccc2)C(=O)C1)[C@H]1OC(C)(C)O[C@@H]1C
InChIInChI=1S/C24H32O6S/c1-6-14-28-23(21-16(2)29-24(3,4)30-21)22(27-5)17-12-13-20(19(25)15-17)31(26)18-10-8-7-9-11-18/h6-11,13,16-17,21-23H,1,12,14-15H2,2-5H3/t16-,17-,21+,22+,23?,31?/m1/s1
InChIKeyVUDSJOLOVZDORP-KOOOIXDGSA-N
MW448.58 g/mol
LogP3.78
Rot. Bonds9

About (5R)-2-(benzenesulfinyl)-5-[(1S)-1-methoxy-2-prop-2-enoxy-2-[(4S,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]ethyl]cyclohex-2-en-1-one

(5R)-2-(benzenesulfinyl)-5-[(1S)-1-methoxy-2-prop-2-enoxy-2-[(4S,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]ethyl]cyclohex-2-en-1-one (PubChem CID 25017949) has the molecular formula C24H32O6S and a molecular weight of 448.58 g/mol. Its IUPAC name is (5R)-2-(benzenesulfinyl)-5-[(1S)-1-methoxy-2-prop-2-enoxy-2-[(4S,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]ethyl]cyclohex-2-en-1-one.

Molecular Properties

Compound Name(5R)-2-(benzenesulfinyl)-5-[(1S)-1-methoxy-2-prop-2-enoxy-2-[(4S,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]ethyl]cyclohex-2-en-1-one
PubChem CID25017949
Molecular FormulaC24H32O6S
Molecular Weight448.58 g/mol
Exact Mass448.19
IUPAC Name(5R)-2-(benzenesulfinyl)-5-[(1S)-1-methoxy-2-prop-2-enoxy-2-[(4S,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]ethyl]cyclohex-2-en-1-one
SMILESC=CCOC([C@@H](OC)[C@@H]1CC=C(S(=O)c2ccccc2)C(=O)C1)[C@H]1OC(C)(C)O[C@@H]1C
InChIInChI=1S/C24H32O6S/c1-6-14-28-23(21-16(2)29-24(3,4)30-21)22(27-5)17-12-13-20(19(25)15-17)31(26)18-10-8-7-9-11-18/h6-11,13,16-17,21-23H,1,12,14-15H2,2-5H3/t16-,17-,21+,22+,23?,31?/m1/s1
InChIKeyVUDSJOLOVZDORP-KOOOIXDGSA-N
XLogP3.78
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.58
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (5R)-2-(benzenesulfinyl)-5-[(1S)-1-methoxy-2-prop-2-enoxy-2-[(4S,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]ethyl]cyclohex-2-en-1-one with MolForge

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Launch Full Analysis

Related Compounds

2-(Benzenesulfinyl)-6-[2-(1,3-dioxolan-2-yl)ethyl]cyclohex-2-en-1-one
CID 10805652
(E,6R)-9-(benzenesulfonyl)-10-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-methyldec-3-ene-2,8-dione
CID 71578776
(E,6R)-9-(benzenesulfonyl)-10-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-methyldec-3-ene-2,8-dione
CID 135034396
1-[7-(Benzenesulfonyl)-1,4-dioxaspiro[4.5]decan-7-yl]prop-2-en-1-one
CID 15727661
2-[(2R,5R)-3-(benzenesulfonylmethyl)-5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-4-methoxyoxolan-2-yl]prop-2-enal
CID 146504957
(4R)-4-(benzenesulfonyl)-4-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]cyclohex-2-en-1-one
CID 94037545
(4S)-4-(benzenesulfonyl)-4-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]cyclohex-2-en-1-one
CID 94037546
4-[2-(2-Methyl-1,3-dioxolan-2-yl)ethyl]-4-(phenylsulfonyl)-2-cyclohexen-1-one
CID 117069614

Frequently Asked Questions

What is the IUPAC name of (5R)-2-(benzenesulfinyl)-5-[(1S)-1-methoxy-2-prop-2-enoxy-2-[(4S,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]ethyl]cyclohex-2-en-1-one?
The IUPAC name of (5R)-2-(benzenesulfinyl)-5-[(1S)-1-methoxy-2-prop-2-enoxy-2-[(4S,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]ethyl]cyclohex-2-en-1-one (CID 25017949) is (5R)-2-(benzenesulfinyl)-5-[(1S)-1-methoxy-2-prop-2-enoxy-2-[(4S,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]ethyl]cyclohex-2-en-1-one.
What is the SMILES notation for (5R)-2-(benzenesulfinyl)-5-[(1S)-1-methoxy-2-prop-2-enoxy-2-[(4S,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]ethyl]cyclohex-2-en-1-one?
The canonical SMILES for (5R)-2-(benzenesulfinyl)-5-[(1S)-1-methoxy-2-prop-2-enoxy-2-[(4S,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]ethyl]cyclohex-2-en-1-one is C=CCOC([C@@H](OC)[C@@H]1CC=C(S(=O)c2ccccc2)C(=O)C1)[C@H]1OC(C)(C)O[C@@H]1C.
What is the InChIKey of (5R)-2-(benzenesulfinyl)-5-[(1S)-1-methoxy-2-prop-2-enoxy-2-[(4S,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]ethyl]cyclohex-2-en-1-one?
The InChIKey is VUDSJOLOVZDORP-KOOOIXDGSA-N. The full InChI is InChI=1S/C24H32O6S/c1-6-14-28-23(21-16(2)29-24(3,4)30-21)22(27-5)17-12-13-20(19(25)15-17)31(26)18-10-8-7-9-11-18/h6-11,13,16-17,21-23H,1,12,14-15H2,2-5H3/t16-,17-,21+,22+,23?,31?/m1/s1.
What are the key properties of (5R)-2-(benzenesulfinyl)-5-[(1S)-1-methoxy-2-prop-2-enoxy-2-[(4S,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]ethyl]cyclohex-2-en-1-one?
(5R)-2-(benzenesulfinyl)-5-[(1S)-1-methoxy-2-prop-2-enoxy-2-[(4S,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]ethyl]cyclohex-2-en-1-one has a molecular weight of 448.58 g/mol, XLogP of 3.78, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-2-(benzenesulfinyl)-5-[(1S)-1-methoxy-2-prop-2-enoxy-2-[(4S,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]ethyl]cyclohex-2-en-1-one is sourced from PubChem (CID 25017949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).