dimethyl 2-[(2E)-2-[7,7-bis(benzenesulfonyl)-1-methylidene-4,6,8,8a-tetrahydro-3H-naphthalen-2-ylidene]ethyl]propanedioate

C30H32O8S2 — CID 101451662

IUPACdimethyl 2-[(2E)-2-[7,7-bis(benzenesulfonyl)-1-methylidene-4,6,8,8a-tetrahydro-3H-naphthalen-2-ylidene]ethyl]propanedioate
SMILESC=C1/C(=C/CC(C(=O)OC)C(=O)OC)CCC2=CCC(S(=O)(=O)c3ccccc3)(S(=O)(=O)c3ccccc3)CC12
InChIInChI=1S/C30H32O8S2/c1-21-22(16-17-26(28(31)37-2)29(32)38-3)14-15-23-18-19-30(20-27(21)23,39(33,34)24-10-6-4-7-11-24)40(35,36)25-12-8-5-9-13-25/h4-13,16,18,26-27H,1,14-15,17,19-20H2,2-3H3/b22-16+
InChIKeyQQRPHMUIQLIEMU-CJLVFECKSA-N
MW584.71 g/mol
LogP4.60
Rot. Bonds8

About dimethyl 2-[(2E)-2-[7,7-bis(benzenesulfonyl)-1-methylidene-4,6,8,8a-tetrahydro-3H-naphthalen-2-ylidene]ethyl]propanedioate

dimethyl 2-[(2E)-2-[7,7-bis(benzenesulfonyl)-1-methylidene-4,6,8,8a-tetrahydro-3H-naphthalen-2-ylidene]ethyl]propanedioate (PubChem CID 101451662) has the molecular formula C30H32O8S2 and a molecular weight of 584.71 g/mol. Its IUPAC name is dimethyl 2-[(2E)-2-[7,7-bis(benzenesulfonyl)-1-methylidene-4,6,8,8a-tetrahydro-3H-naphthalen-2-ylidene]ethyl]propanedioate.

Molecular Properties

Compound Namedimethyl 2-[(2E)-2-[7,7-bis(benzenesulfonyl)-1-methylidene-4,6,8,8a-tetrahydro-3H-naphthalen-2-ylidene]ethyl]propanedioate
PubChem CID101451662
Molecular FormulaC30H32O8S2
Molecular Weight584.71 g/mol
Exact Mass584.15
IUPAC Namedimethyl 2-[(2E)-2-[7,7-bis(benzenesulfonyl)-1-methylidene-4,6,8,8a-tetrahydro-3H-naphthalen-2-ylidene]ethyl]propanedioate
SMILESC=C1/C(=C/CC(C(=O)OC)C(=O)OC)CCC2=CCC(S(=O)(=O)c3ccccc3)(S(=O)(=O)c3ccccc3)CC12
InChIInChI=1S/C30H32O8S2/c1-21-22(16-17-26(28(31)37-2)29(32)38-3)14-15-23-18-19-30(20-27(21)23,39(33,34)24-10-6-4-7-11-24)40(35,36)25-12-8-5-9-13-25/h4-13,16,18,26-27H,1,14-15,17,19-20H2,2-3H3/b22-16+
InChIKeyQQRPHMUIQLIEMU-CJLVFECKSA-N
XLogP4.60
TPSA120.88 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500584.71
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze dimethyl 2-[(2E)-2-[7,7-bis(benzenesulfonyl)-1-methylidene-4,6,8,8a-tetrahydro-3H-naphthalen-2-ylidene]ethyl]propanedioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Dimethyl 2,2-bis[3-(benzenesulfonyl)penta-3,4-dienyl]propanedioate
CID 46243359
Dimethyl 2,2-bis[2-(benzenesulfonyl)buta-2,3-dienyl]propanedioate
CID 101516109
Diethyl 2-[2,2-bis(benzenesulfonyl)-1-phenylethyl]propanedioate
CID 102289012
Dimethyl 2-[2-(benzenesulfonyl)-1,1-dideuteriobuta-2,3-dienyl]-2-[3-(benzenesulfonyl)penta-3,4-dienyl]propanedioate
CID 135063931
Dimethyl 2-[2,3-bis(benzenesulfonyl)but-3-enyl]-2-prop-2-enylpropanedioate
CID 10006395
dimethyl 2-[(Z)-3,4-bis(benzenesulfonyl)but-2-enyl]-2-prop-2-enylpropanedioate
CID 10029215
tetramethyl (Z)-3-(benzenesulfonyl)hex-3-ene-1,1,6,6-tetracarboxylate
CID 10253537
Sodium dimethyl 2-[2-(benzenesulfonyl)prop-2-enyl]-2-[2,3-bis(benzenesulfonyl)but-3-enyl]propanedioate
CID 10652041
Dimethyl 2-[2-(benzenesulfonyl)prop-2-enyl]-2-[2,3-bis(benzenesulfonyl)but-3-enyl]propanedioate
CID 10652042
sodium dimethyl 2-[(E)-4-(benzenesulfonyl)but-3-enyl]-2-[2,3-bis(benzenesulfonyl)but-3-enyl]propanedioate
CID 10652161
dimethyl 2-[(E)-4-(benzenesulfonyl)but-3-enyl]-2-[2,3-bis(benzenesulfonyl)but-3-enyl]propanedioate
CID 10652162
dimethyl 2-[2-(benzenesulfonyl)buta-2,3-dienyl]-2-[(E)-4-(benzenesulfonyl)but-3-enyl]propanedioate
CID 10720710

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[(2E)-2-[7,7-bis(benzenesulfonyl)-1-methylidene-4,6,8,8a-tetrahydro-3H-naphthalen-2-ylidene]ethyl]propanedioate?
The IUPAC name of dimethyl 2-[(2E)-2-[7,7-bis(benzenesulfonyl)-1-methylidene-4,6,8,8a-tetrahydro-3H-naphthalen-2-ylidene]ethyl]propanedioate (CID 101451662) is dimethyl 2-[(2E)-2-[7,7-bis(benzenesulfonyl)-1-methylidene-4,6,8,8a-tetrahydro-3H-naphthalen-2-ylidene]ethyl]propanedioate.
What is the SMILES notation for dimethyl 2-[(2E)-2-[7,7-bis(benzenesulfonyl)-1-methylidene-4,6,8,8a-tetrahydro-3H-naphthalen-2-ylidene]ethyl]propanedioate?
The canonical SMILES for dimethyl 2-[(2E)-2-[7,7-bis(benzenesulfonyl)-1-methylidene-4,6,8,8a-tetrahydro-3H-naphthalen-2-ylidene]ethyl]propanedioate is C=C1/C(=C/CC(C(=O)OC)C(=O)OC)CCC2=CCC(S(=O)(=O)c3ccccc3)(S(=O)(=O)c3ccccc3)CC12.
What is the InChIKey of dimethyl 2-[(2E)-2-[7,7-bis(benzenesulfonyl)-1-methylidene-4,6,8,8a-tetrahydro-3H-naphthalen-2-ylidene]ethyl]propanedioate?
The InChIKey is QQRPHMUIQLIEMU-CJLVFECKSA-N. The full InChI is InChI=1S/C30H32O8S2/c1-21-22(16-17-26(28(31)37-2)29(32)38-3)14-15-23-18-19-30(20-27(21)23,39(33,34)24-10-6-4-7-11-24)40(35,36)25-12-8-5-9-13-25/h4-13,16,18,26-27H,1,14-15,17,19-20H2,2-3H3/b22-16+.
What are the key properties of dimethyl 2-[(2E)-2-[7,7-bis(benzenesulfonyl)-1-methylidene-4,6,8,8a-tetrahydro-3H-naphthalen-2-ylidene]ethyl]propanedioate?
dimethyl 2-[(2E)-2-[7,7-bis(benzenesulfonyl)-1-methylidene-4,6,8,8a-tetrahydro-3H-naphthalen-2-ylidene]ethyl]propanedioate has a molecular weight of 584.71 g/mol, XLogP of 4.60, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[(2E)-2-[7,7-bis(benzenesulfonyl)-1-methylidene-4,6,8,8a-tetrahydro-3H-naphthalen-2-ylidene]ethyl]propanedioate is sourced from PubChem (CID 101451662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).