(E)-1-(benzenesulfonyl)-6-[(4S,6R)-2,2-dimethyl-6-[(1R)-1-phenylmethoxyethyl]-1,3-dioxan-4-yl]-2,2-dimethylhex-4-en-3-one

C29H38O6S — CID 11272279

IUPAC(E)-1-(benzenesulfonyl)-6-[(4S,6R)-2,2-dimethyl-6-[(1R)-1-phenylmethoxyethyl]-1,3-dioxan-4-yl]-2,2-dimethylhex-4-en-3-one
SMILESC[C@@H](OCc1ccccc1)[C@H]1C[C@H](C/C=C/C(=O)C(C)(C)CS(=O)(=O)c2ccccc2)OC(C)(C)O1
InChIInChI=1S/C29H38O6S/c1-22(33-20-23-13-8-6-9-14-23)26-19-24(34-29(4,5)35-26)15-12-18-27(30)28(2,3)21-36(31,32)25-16-10-7-11-17-25/h6-14,16-18,22,24,26H,15,19-21H2,1-5H3/b18-12+/t22-,24+,26-/m1/s1
InChIKeyLUXVCIRYDXILMJ-PDLIVNHVSA-N
MW514.68 g/mol
LogP5.52
Rot. Bonds11

About (E)-1-(benzenesulfonyl)-6-[(4S,6R)-2,2-dimethyl-6-[(1R)-1-phenylmethoxyethyl]-1,3-dioxan-4-yl]-2,2-dimethylhex-4-en-3-one

(E)-1-(benzenesulfonyl)-6-[(4S,6R)-2,2-dimethyl-6-[(1R)-1-phenylmethoxyethyl]-1,3-dioxan-4-yl]-2,2-dimethylhex-4-en-3-one (PubChem CID 11272279) has the molecular formula C29H38O6S and a molecular weight of 514.68 g/mol. Its IUPAC name is (E)-1-(benzenesulfonyl)-6-[(4S,6R)-2,2-dimethyl-6-[(1R)-1-phenylmethoxyethyl]-1,3-dioxan-4-yl]-2,2-dimethylhex-4-en-3-one.

Molecular Properties

Compound Name(E)-1-(benzenesulfonyl)-6-[(4S,6R)-2,2-dimethyl-6-[(1R)-1-phenylmethoxyethyl]-1,3-dioxan-4-yl]-2,2-dimethylhex-4-en-3-one
PubChem CID11272279
Molecular FormulaC29H38O6S
Molecular Weight514.68 g/mol
Exact Mass514.24
IUPAC Name(E)-1-(benzenesulfonyl)-6-[(4S,6R)-2,2-dimethyl-6-[(1R)-1-phenylmethoxyethyl]-1,3-dioxan-4-yl]-2,2-dimethylhex-4-en-3-one
SMILESC[C@@H](OCc1ccccc1)[C@H]1C[C@H](C/C=C/C(=O)C(C)(C)CS(=O)(=O)c2ccccc2)OC(C)(C)O1
InChIInChI=1S/C29H38O6S/c1-22(33-20-23-13-8-6-9-14-23)26-19-24(34-29(4,5)35-26)15-12-18-27(30)28(2,3)21-36(31,32)25-16-10-7-11-17-25/h6-14,16-18,22,24,26H,15,19-21H2,1-5H3/b18-12+/t22-,24+,26-/m1/s1
InChIKeyLUXVCIRYDXILMJ-PDLIVNHVSA-N
XLogP5.52
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.68
LogP ≤ 55.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-1-(benzenesulfonyl)-6-[(4S,6R)-2,2-dimethyl-6-[(1R)-1-phenylmethoxyethyl]-1,3-dioxan-4-yl]-2,2-dimethylhex-4-en-3-one with MolForge

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Related Compounds

3-[3-(4-Methylsulfonylphenyl)phenyl]-1,4-dioxaspiro[4.5]deca-6,9-dien-8-one
CID 72205801
3-[4-(4-Methylsulfonylphenyl)phenyl]-1,4-dioxaspiro[4.5]deca-6,9-dien-8-one
CID 72206354
[(2R,3R)-3-(benzenesulfonyl)-1,4-bis(phenylmethoxy)butan-2-yl] acetate
CID 11733350
(2R,4aR,6S,8aR)-8-(benzenesulfonyl)-6-methoxy-2-phenyl-4,4a,6,8a-tetrahydropyrano[3,2-d][1,3]dioxine
CID 11794640
[(2R,3S)-3-(benzenesulfonyl)-1,4-bis(phenylmethoxy)butan-2-yl] acetate
CID 15256792
[3-(Benzenesulfonyl)-1,4-bis(phenylmethoxy)butan-2-yl] acetate
CID 73078458
ethyl (E,4S,5R,6R)-4-(benzenesulfonylmethyl)-5,6-dihydroxy-7-phenylmethoxyhept-2-enoate
CID 134844651
(4R,5R)-4-[(E)-2-(benzenesulfonyl)ethenyl]-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolane
CID 134844703
(4R,5R)-4-[(2S)-1-(benzenesulfonyl)but-3-en-2-yl]-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolane
CID 134844704
ethyl (E,4S)-5-(benzenesulfonyl)-4-[(4R,5R)-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]pent-2-enoate
CID 134844705
(6S)-2-(benzenesulfonyl)-6-(phenylmethoxymethyl)oxane
CID 134878859
[(1S,6S,7S)-8-(benzenesulfonyl)-6,7-dimethoxy-1-(2-methoxyethoxymethoxy)octyl]benzene
CID 134886622

Frequently Asked Questions

What is the IUPAC name of (E)-1-(benzenesulfonyl)-6-[(4S,6R)-2,2-dimethyl-6-[(1R)-1-phenylmethoxyethyl]-1,3-dioxan-4-yl]-2,2-dimethylhex-4-en-3-one?
The IUPAC name of (E)-1-(benzenesulfonyl)-6-[(4S,6R)-2,2-dimethyl-6-[(1R)-1-phenylmethoxyethyl]-1,3-dioxan-4-yl]-2,2-dimethylhex-4-en-3-one (CID 11272279) is (E)-1-(benzenesulfonyl)-6-[(4S,6R)-2,2-dimethyl-6-[(1R)-1-phenylmethoxyethyl]-1,3-dioxan-4-yl]-2,2-dimethylhex-4-en-3-one.
What is the SMILES notation for (E)-1-(benzenesulfonyl)-6-[(4S,6R)-2,2-dimethyl-6-[(1R)-1-phenylmethoxyethyl]-1,3-dioxan-4-yl]-2,2-dimethylhex-4-en-3-one?
The canonical SMILES for (E)-1-(benzenesulfonyl)-6-[(4S,6R)-2,2-dimethyl-6-[(1R)-1-phenylmethoxyethyl]-1,3-dioxan-4-yl]-2,2-dimethylhex-4-en-3-one is C[C@@H](OCc1ccccc1)[C@H]1C[C@H](C/C=C/C(=O)C(C)(C)CS(=O)(=O)c2ccccc2)OC(C)(C)O1.
What is the InChIKey of (E)-1-(benzenesulfonyl)-6-[(4S,6R)-2,2-dimethyl-6-[(1R)-1-phenylmethoxyethyl]-1,3-dioxan-4-yl]-2,2-dimethylhex-4-en-3-one?
The InChIKey is LUXVCIRYDXILMJ-PDLIVNHVSA-N. The full InChI is InChI=1S/C29H38O6S/c1-22(33-20-23-13-8-6-9-14-23)26-19-24(34-29(4,5)35-26)15-12-18-27(30)28(2,3)21-36(31,32)25-16-10-7-11-17-25/h6-14,16-18,22,24,26H,15,19-21H2,1-5H3/b18-12+/t22-,24+,26-/m1/s1.
What are the key properties of (E)-1-(benzenesulfonyl)-6-[(4S,6R)-2,2-dimethyl-6-[(1R)-1-phenylmethoxyethyl]-1,3-dioxan-4-yl]-2,2-dimethylhex-4-en-3-one?
(E)-1-(benzenesulfonyl)-6-[(4S,6R)-2,2-dimethyl-6-[(1R)-1-phenylmethoxyethyl]-1,3-dioxan-4-yl]-2,2-dimethylhex-4-en-3-one has a molecular weight of 514.68 g/mol, XLogP of 5.52, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(benzenesulfonyl)-6-[(4S,6R)-2,2-dimethyl-6-[(1R)-1-phenylmethoxyethyl]-1,3-dioxan-4-yl]-2,2-dimethylhex-4-en-3-one is sourced from PubChem (CID 11272279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).