(2S)-1-(5-methoxy-2,2-dimethylchromen-6-yl)-2-(3-methoxy-4-methylphenyl)propan-1-one;(2S)-2-(3-methoxy-4-methylphenyl)propanal;sulfane

C34H42O6S — CID 161356678

IUPAC(2S)-1-(5-methoxy-2,2-dimethylchromen-6-yl)-2-(3-methoxy-4-methylphenyl)propan-1-one;(2S)-2-(3-methoxy-4-methylphenyl)propanal;sulfane
SMILESCOc1cc([C@H](C)C(=O)c2ccc3c(c2OC)C=CC(C)(C)O3)ccc1C.COc1cc([C@H](C)C=O)ccc1C.S
InChIInChI=1S/C23H26O4.C11H14O2.H2S/c1-14-7-8-16(13-20(14)25-5)15(2)21(24)18-9-10-19-17(22(18)26-6)11-12-23(3,4)27-19;1-8-4-5-10(9(2)7-12)6-11(8)13-3;/h7-13,15H,1-6H3;4-7,9H,1-3H3;1H2/t15-;9-;/m01./s1
InChIKeyVOQGSQJBBOEYKP-SGFYICPPSA-N
MW578.77 g/mol
LogP7.60
Rot. Bonds8

About (2S)-1-(5-methoxy-2,2-dimethylchromen-6-yl)-2-(3-methoxy-4-methylphenyl)propan-1-one;(2S)-2-(3-methoxy-4-methylphenyl)propanal;sulfane

(2S)-1-(5-methoxy-2,2-dimethylchromen-6-yl)-2-(3-methoxy-4-methylphenyl)propan-1-one;(2S)-2-(3-methoxy-4-methylphenyl)propanal;sulfane (PubChem CID 161356678) has the molecular formula C34H42O6S and a molecular weight of 578.77 g/mol. Its IUPAC name is (2S)-1-(5-methoxy-2,2-dimethylchromen-6-yl)-2-(3-methoxy-4-methylphenyl)propan-1-one;(2S)-2-(3-methoxy-4-methylphenyl)propanal;sulfane.

Molecular Properties

Compound Name(2S)-1-(5-methoxy-2,2-dimethylchromen-6-yl)-2-(3-methoxy-4-methylphenyl)propan-1-one;(2S)-2-(3-methoxy-4-methylphenyl)propanal;sulfane
PubChem CID161356678
Molecular FormulaC34H42O6S
Molecular Weight578.77 g/mol
Exact Mass578.27
IUPAC Name(2S)-1-(5-methoxy-2,2-dimethylchromen-6-yl)-2-(3-methoxy-4-methylphenyl)propan-1-one;(2S)-2-(3-methoxy-4-methylphenyl)propanal;sulfane
SMILESCOc1cc([C@H](C)C(=O)c2ccc3c(c2OC)C=CC(C)(C)O3)ccc1C.COc1cc([C@H](C)C=O)ccc1C.S
InChIInChI=1S/C23H26O4.C11H14O2.H2S/c1-14-7-8-16(13-20(14)25-5)15(2)21(24)18-9-10-19-17(22(18)26-6)11-12-23(3,4)27-19;1-8-4-5-10(9(2)7-12)6-11(8)13-3;/h7-13,15H,1-6H3;4-7,9H,1-3H3;1H2/t15-;9-;/m01./s1
InChIKeyVOQGSQJBBOEYKP-SGFYICPPSA-N
XLogP7.60
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.77
LogP ≤ 57.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-(5-methoxy-2,2-dimethylchromen-6-yl)-2-(3-methoxy-4-methylphenyl)butan-1-one
CID 118199588
(2S)-1-(2,2-dimethylchromen-6-yl)-2-(3-methoxy-4-methylphenyl)propan-1-one
CID 118199584
1-(5-methoxy-2,2-dimethylchromen-6-yl)ethanone
CID 10879004
(5-methoxy-2,2-dimethylchromen-6-yl)-(6-methoxy-7-methyl-2H-chromen-4-yl)methanone
CID 118199572
1-(5-hydroxy-2,2-dimethylchromen-6-yl)-2-(3-methoxy-4-methylphenyl)ethanone
CID 118199612
1-(5-methoxy-2,2-dimethylchromen-6-yl)-2-(3-methoxy-4-methylphenyl)-2-methylpropan-1-one;2-(3-methoxy-4-methylphenyl)-1-(2,2,5-trimethylchromen-6-yl)ethanone
CID 157442776
1-(5,7-dimethoxy-2,2-dimethylchromen-6-yl)ethanone
CID 66573258
(2R)-2-(3-methoxy-4-methylphenyl)propanoic acid
CID 118199604
(3S)-3-(3-methoxy-4-methylphenyl)butan-2-one
CID 143900211
2-(benzenesulfonyl)-1-(5-methoxy-2,2-dimethylchromen-6-yl)-2-(3-methoxy-4-methylphenyl)ethanone;4-(benzenesulfonylmethyl)-2-methoxy-1-methylbenzene;2-(3,4-dimethylphenyl)-1-(5-methoxy-2,2-dimethylchromen-6-yl)-2-phenylethanol;6-methoxy-2,2,5-trimethylchromene;sulfur dioxide
CID 161242361
N-(3-methoxy-4-methylphenyl)-2,2-dimethylchromene-6-carboxamide
CID 118199635
4-(3,4-dimethoxyphenoxy)-1-(5-methoxy-2,2-dimethylchromen-6-yl)but-2-yn-1-one
CID 11292723

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(5-methoxy-2,2-dimethylchromen-6-yl)-2-(3-methoxy-4-methylphenyl)propan-1-one;(2S)-2-(3-methoxy-4-methylphenyl)propanal;sulfane?
The IUPAC name of (2S)-1-(5-methoxy-2,2-dimethylchromen-6-yl)-2-(3-methoxy-4-methylphenyl)propan-1-one;(2S)-2-(3-methoxy-4-methylphenyl)propanal;sulfane (CID 161356678) is (2S)-1-(5-methoxy-2,2-dimethylchromen-6-yl)-2-(3-methoxy-4-methylphenyl)propan-1-one;(2S)-2-(3-methoxy-4-methylphenyl)propanal;sulfane.
What is the SMILES notation for (2S)-1-(5-methoxy-2,2-dimethylchromen-6-yl)-2-(3-methoxy-4-methylphenyl)propan-1-one;(2S)-2-(3-methoxy-4-methylphenyl)propanal;sulfane?
The canonical SMILES for (2S)-1-(5-methoxy-2,2-dimethylchromen-6-yl)-2-(3-methoxy-4-methylphenyl)propan-1-one;(2S)-2-(3-methoxy-4-methylphenyl)propanal;sulfane is COc1cc([C@H](C)C(=O)c2ccc3c(c2OC)C=CC(C)(C)O3)ccc1C.COc1cc([C@H](C)C=O)ccc1C.S.
What is the InChIKey of (2S)-1-(5-methoxy-2,2-dimethylchromen-6-yl)-2-(3-methoxy-4-methylphenyl)propan-1-one;(2S)-2-(3-methoxy-4-methylphenyl)propanal;sulfane?
The InChIKey is VOQGSQJBBOEYKP-SGFYICPPSA-N. The full InChI is InChI=1S/C23H26O4.C11H14O2.H2S/c1-14-7-8-16(13-20(14)25-5)15(2)21(24)18-9-10-19-17(22(18)26-6)11-12-23(3,4)27-19;1-8-4-5-10(9(2)7-12)6-11(8)13-3;/h7-13,15H,1-6H3;4-7,9H,1-3H3;1H2/t15-;9-;/m01./s1.
What are the key properties of (2S)-1-(5-methoxy-2,2-dimethylchromen-6-yl)-2-(3-methoxy-4-methylphenyl)propan-1-one;(2S)-2-(3-methoxy-4-methylphenyl)propanal;sulfane?
(2S)-1-(5-methoxy-2,2-dimethylchromen-6-yl)-2-(3-methoxy-4-methylphenyl)propan-1-one;(2S)-2-(3-methoxy-4-methylphenyl)propanal;sulfane has a molecular weight of 578.77 g/mol, XLogP of 7.60, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(5-methoxy-2,2-dimethylchromen-6-yl)-2-(3-methoxy-4-methylphenyl)propan-1-one;(2S)-2-(3-methoxy-4-methylphenyl)propanal;sulfane is sourced from PubChem (CID 161356678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).