dimethyl (3aS,7aR)-5-(1-methoxy-2-methoxycarbonyl-1-oxopent-4-en-2-yl)-3-methylidene-3a,6,7,7a-tetrahydro-2H-indene-1,1-dicarboxylate

C22H28O8 — CID 102180268

IUPACdimethyl (3aS,7aR)-5-(1-methoxy-2-methoxycarbonyl-1-oxopent-4-en-2-yl)-3-methylidene-3a,6,7,7a-tetrahydro-2H-indene-1,1-dicarboxylate
SMILESC=CCC(C(=O)OC)(C(=O)OC)C1=C[C@@H]2C(=C)CC(C(=O)OC)(C(=O)OC)[C@@H]2CC1
InChIInChI=1S/C22H28O8/c1-7-10-21(17(23)27-3,18(24)28-4)14-8-9-16-15(11-14)13(2)12-22(16,19(25)29-5)20(26)30-6/h7,11,15-16H,1-2,8-10,12H2,3-6H3/t15-,16-/m1/s1
InChIKeyCJFMTBSSLVXTOQ-HZPDHXFCSA-N
MW420.46 g/mol
LogP2.14
Rot. Bonds7

About dimethyl (3aS,7aR)-5-(1-methoxy-2-methoxycarbonyl-1-oxopent-4-en-2-yl)-3-methylidene-3a,6,7,7a-tetrahydro-2H-indene-1,1-dicarboxylate

dimethyl (3aS,7aR)-5-(1-methoxy-2-methoxycarbonyl-1-oxopent-4-en-2-yl)-3-methylidene-3a,6,7,7a-tetrahydro-2H-indene-1,1-dicarboxylate (PubChem CID 102180268) has the molecular formula C22H28O8 and a molecular weight of 420.46 g/mol. Its IUPAC name is dimethyl (3aS,7aR)-5-(1-methoxy-2-methoxycarbonyl-1-oxopent-4-en-2-yl)-3-methylidene-3a,6,7,7a-tetrahydro-2H-indene-1,1-dicarboxylate.

Molecular Properties

Compound Namedimethyl (3aS,7aR)-5-(1-methoxy-2-methoxycarbonyl-1-oxopent-4-en-2-yl)-3-methylidene-3a,6,7,7a-tetrahydro-2H-indene-1,1-dicarboxylate
PubChem CID102180268
Molecular FormulaC22H28O8
Molecular Weight420.46 g/mol
Exact Mass420.18
IUPAC Namedimethyl (3aS,7aR)-5-(1-methoxy-2-methoxycarbonyl-1-oxopent-4-en-2-yl)-3-methylidene-3a,6,7,7a-tetrahydro-2H-indene-1,1-dicarboxylate
SMILESC=CCC(C(=O)OC)(C(=O)OC)C1=C[C@@H]2C(=C)CC(C(=O)OC)(C(=O)OC)[C@@H]2CC1
InChIInChI=1S/C22H28O8/c1-7-10-21(17(23)27-3,18(24)28-4)14-8-9-16-15(11-14)13(2)12-22(16,19(25)29-5)20(26)30-6/h7,11,15-16H,1-2,8-10,12H2,3-6H3/t15-,16-/m1/s1
InChIKeyCJFMTBSSLVXTOQ-HZPDHXFCSA-N
XLogP2.14
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.46
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl (3aS,7aR)-5-(1-methoxy-2-methoxycarbonyl-1-oxopent-4-en-2-yl)-3-methylidene-3a,6,7,7a-tetrahydro-2H-indene-1,1-dicarboxylate?
The IUPAC name of dimethyl (3aS,7aR)-5-(1-methoxy-2-methoxycarbonyl-1-oxopent-4-en-2-yl)-3-methylidene-3a,6,7,7a-tetrahydro-2H-indene-1,1-dicarboxylate (CID 102180268) is dimethyl (3aS,7aR)-5-(1-methoxy-2-methoxycarbonyl-1-oxopent-4-en-2-yl)-3-methylidene-3a,6,7,7a-tetrahydro-2H-indene-1,1-dicarboxylate.
What is the SMILES notation for dimethyl (3aS,7aR)-5-(1-methoxy-2-methoxycarbonyl-1-oxopent-4-en-2-yl)-3-methylidene-3a,6,7,7a-tetrahydro-2H-indene-1,1-dicarboxylate?
The canonical SMILES for dimethyl (3aS,7aR)-5-(1-methoxy-2-methoxycarbonyl-1-oxopent-4-en-2-yl)-3-methylidene-3a,6,7,7a-tetrahydro-2H-indene-1,1-dicarboxylate is C=CCC(C(=O)OC)(C(=O)OC)C1=C[C@@H]2C(=C)CC(C(=O)OC)(C(=O)OC)[C@@H]2CC1.
What is the InChIKey of dimethyl (3aS,7aR)-5-(1-methoxy-2-methoxycarbonyl-1-oxopent-4-en-2-yl)-3-methylidene-3a,6,7,7a-tetrahydro-2H-indene-1,1-dicarboxylate?
The InChIKey is CJFMTBSSLVXTOQ-HZPDHXFCSA-N. The full InChI is InChI=1S/C22H28O8/c1-7-10-21(17(23)27-3,18(24)28-4)14-8-9-16-15(11-14)13(2)12-22(16,19(25)29-5)20(26)30-6/h7,11,15-16H,1-2,8-10,12H2,3-6H3/t15-,16-/m1/s1.
What are the key properties of dimethyl (3aS,7aR)-5-(1-methoxy-2-methoxycarbonyl-1-oxopent-4-en-2-yl)-3-methylidene-3a,6,7,7a-tetrahydro-2H-indene-1,1-dicarboxylate?
dimethyl (3aS,7aR)-5-(1-methoxy-2-methoxycarbonyl-1-oxopent-4-en-2-yl)-3-methylidene-3a,6,7,7a-tetrahydro-2H-indene-1,1-dicarboxylate has a molecular weight of 420.46 g/mol, XLogP of 2.14, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (3aS,7aR)-5-(1-methoxy-2-methoxycarbonyl-1-oxopent-4-en-2-yl)-3-methylidene-3a,6,7,7a-tetrahydro-2H-indene-1,1-dicarboxylate is sourced from PubChem (CID 102180268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).