dipropan-2-yl 6-methoxy-4-[(4-methylphenyl)sulfonylmethyl]-3,4-dihydro-1H-naphthalene-2,2-dicarboxylate

C27H34O7S — CID 15423562

IUPACdipropan-2-yl 6-methoxy-4-[(4-methylphenyl)sulfonylmethyl]-3,4-dihydro-1H-naphthalene-2,2-dicarboxylate
SMILESCOc1ccc2c(c1)C(CS(=O)(=O)c1ccc(C)cc1)CC(C(=O)OC(C)C)(C(=O)OC(C)C)C2
InChIInChI=1S/C27H34O7S/c1-17(2)33-25(28)27(26(29)34-18(3)4)14-20-9-10-22(32-6)13-24(20)21(15-27)16-35(30,31)23-11-7-19(5)8-12-23/h7-13,17-18,21H,14-16H2,1-6H3
InChIKeyXQYRIGNANNKAIV-UHFFFAOYSA-N
MW502.63 g/mol
LogP4.40
Rot. Bonds8

About dipropan-2-yl 6-methoxy-4-[(4-methylphenyl)sulfonylmethyl]-3,4-dihydro-1H-naphthalene-2,2-dicarboxylate

dipropan-2-yl 6-methoxy-4-[(4-methylphenyl)sulfonylmethyl]-3,4-dihydro-1H-naphthalene-2,2-dicarboxylate (PubChem CID 15423562) has the molecular formula C27H34O7S and a molecular weight of 502.63 g/mol. Its IUPAC name is dipropan-2-yl 6-methoxy-4-[(4-methylphenyl)sulfonylmethyl]-3,4-dihydro-1H-naphthalene-2,2-dicarboxylate.

Molecular Properties

Compound Namedipropan-2-yl 6-methoxy-4-[(4-methylphenyl)sulfonylmethyl]-3,4-dihydro-1H-naphthalene-2,2-dicarboxylate
PubChem CID15423562
Molecular FormulaC27H34O7S
Molecular Weight502.63 g/mol
Exact Mass502.20
IUPAC Namedipropan-2-yl 6-methoxy-4-[(4-methylphenyl)sulfonylmethyl]-3,4-dihydro-1H-naphthalene-2,2-dicarboxylate
SMILESCOc1ccc2c(c1)C(CS(=O)(=O)c1ccc(C)cc1)CC(C(=O)OC(C)C)(C(=O)OC(C)C)C2
InChIInChI=1S/C27H34O7S/c1-17(2)33-25(28)27(26(29)34-18(3)4)14-20-9-10-22(32-6)13-24(20)21(15-27)16-35(30,31)23-11-7-19(5)8-12-23/h7-13,17-18,21H,14-16H2,1-6H3
InChIKeyXQYRIGNANNKAIV-UHFFFAOYSA-N
XLogP4.40
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.63
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze dipropan-2-yl 6-methoxy-4-[(4-methylphenyl)sulfonylmethyl]-3,4-dihydro-1H-naphthalene-2,2-dicarboxylate with MolForge

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Related Compounds

dimethyl 7-[(4-methylphenyl)sulfonylmethyl]-6,7-dihydro-4H-1-benzothiophene-5,5-dicarboxylate
CID 11122697
diethyl 6-methoxy-4-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-naphthalene-2,2-dicarboxylate
CID 102097123
1-(6-methoxynaphthalen-2-yl)-2-(4-methylphenyl)sulfonylethanone
CID 135020171
dipropan-2-yl 1-(4-methylphenyl)sulfonylpiperidine-4,4-dicarboxylate
CID 86811230
N-[(2S,4S)-4-(1-hydroxypropan-2-yl)-6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl]-4-methylbenzenesulfonamide
CID 175081802
trans-diethyl (3R,4S)-3-(1-bromo-2-methoxy-2-oxoethyl)-4-[(4-methylphenyl)sulfonylmethyl]cyclopentane-1,1-dicarboxylate
CID 11756870
(2R)-3-(4-methoxyphenyl)sulfonyl-2-methylpropanoic acid
CID 28753247
dimethyl 3-[(4-methylphenyl)sulfonylmethyl]-4-[phenyl(phenylselanyl)methyl]cyclopentane-1,1-dicarboxylate
CID 101221914
3-ethyl-6-methoxy-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline
CID 102288199
2-amino-1-(6-methoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-5-(4-methylphenyl)sulfonylpentan-1-one
CID 142184807
1-[[(1R)-2,2-dichlorocyclopropyl]methylsulfonyl]-4-methylbenzene
CID 748157
8-methoxy-3-(4-methylphenyl)sulfonyl-1,2,4,5-tetrahydro-3-benzazepin-5-ol
CID 68627005

Frequently Asked Questions

What is the IUPAC name of dipropan-2-yl 6-methoxy-4-[(4-methylphenyl)sulfonylmethyl]-3,4-dihydro-1H-naphthalene-2,2-dicarboxylate?
The IUPAC name of dipropan-2-yl 6-methoxy-4-[(4-methylphenyl)sulfonylmethyl]-3,4-dihydro-1H-naphthalene-2,2-dicarboxylate (CID 15423562) is dipropan-2-yl 6-methoxy-4-[(4-methylphenyl)sulfonylmethyl]-3,4-dihydro-1H-naphthalene-2,2-dicarboxylate.
What is the SMILES notation for dipropan-2-yl 6-methoxy-4-[(4-methylphenyl)sulfonylmethyl]-3,4-dihydro-1H-naphthalene-2,2-dicarboxylate?
The canonical SMILES for dipropan-2-yl 6-methoxy-4-[(4-methylphenyl)sulfonylmethyl]-3,4-dihydro-1H-naphthalene-2,2-dicarboxylate is COc1ccc2c(c1)C(CS(=O)(=O)c1ccc(C)cc1)CC(C(=O)OC(C)C)(C(=O)OC(C)C)C2.
What is the InChIKey of dipropan-2-yl 6-methoxy-4-[(4-methylphenyl)sulfonylmethyl]-3,4-dihydro-1H-naphthalene-2,2-dicarboxylate?
The InChIKey is XQYRIGNANNKAIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34O7S/c1-17(2)33-25(28)27(26(29)34-18(3)4)14-20-9-10-22(32-6)13-24(20)21(15-27)16-35(30,31)23-11-7-19(5)8-12-23/h7-13,17-18,21H,14-16H2,1-6H3.
What are the key properties of dipropan-2-yl 6-methoxy-4-[(4-methylphenyl)sulfonylmethyl]-3,4-dihydro-1H-naphthalene-2,2-dicarboxylate?
dipropan-2-yl 6-methoxy-4-[(4-methylphenyl)sulfonylmethyl]-3,4-dihydro-1H-naphthalene-2,2-dicarboxylate has a molecular weight of 502.63 g/mol, XLogP of 4.40, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dipropan-2-yl 6-methoxy-4-[(4-methylphenyl)sulfonylmethyl]-3,4-dihydro-1H-naphthalene-2,2-dicarboxylate is sourced from PubChem (CID 15423562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).