dimethyl (3aS,6S,7aR)-3a-methyl-3-methylidene-6-prop-1-en-2-yl-2,6,7,7a-tetrahydroindene-1,1-dicarboxylate

C18H24O4 — CID 135067992

IUPACdimethyl (3aS,6S,7aR)-3a-methyl-3-methylidene-6-prop-1-en-2-yl-2,6,7,7a-tetrahydroindene-1,1-dicarboxylate
SMILESC=C(C)[C@@H]1C=C[C@]2(C)C(=C)CC(C(=O)OC)(C(=O)OC)[C@@H]2C1
InChIInChI=1S/C18H24O4/c1-11(2)13-7-8-17(4)12(3)10-18(14(17)9-13,15(19)21-5)16(20)22-6/h7-8,13-14H,1,3,9-10H2,2,4-6H3/t13-,14-,17-/m1/s1
InChIKeyVMQPSXVOQUUKFK-CKEIUWERSA-N
MW304.39 g/mol
LogP3.05
Rot. Bonds3

About dimethyl (3aS,6S,7aR)-3a-methyl-3-methylidene-6-prop-1-en-2-yl-2,6,7,7a-tetrahydroindene-1,1-dicarboxylate

dimethyl (3aS,6S,7aR)-3a-methyl-3-methylidene-6-prop-1-en-2-yl-2,6,7,7a-tetrahydroindene-1,1-dicarboxylate (PubChem CID 135067992) has the molecular formula C18H24O4 and a molecular weight of 304.39 g/mol. Its IUPAC name is dimethyl (3aS,6S,7aR)-3a-methyl-3-methylidene-6-prop-1-en-2-yl-2,6,7,7a-tetrahydroindene-1,1-dicarboxylate.

Molecular Properties

Compound Namedimethyl (3aS,6S,7aR)-3a-methyl-3-methylidene-6-prop-1-en-2-yl-2,6,7,7a-tetrahydroindene-1,1-dicarboxylate
PubChem CID135067992
Molecular FormulaC18H24O4
Molecular Weight304.39 g/mol
Exact Mass304.17
IUPAC Namedimethyl (3aS,6S,7aR)-3a-methyl-3-methylidene-6-prop-1-en-2-yl-2,6,7,7a-tetrahydroindene-1,1-dicarboxylate
SMILESC=C(C)[C@@H]1C=C[C@]2(C)C(=C)CC(C(=O)OC)(C(=O)OC)[C@@H]2C1
InChIInChI=1S/C18H24O4/c1-11(2)13-7-8-17(4)12(3)10-18(14(17)9-13,15(19)21-5)16(20)22-6/h7-8,13-14H,1,3,9-10H2,2,4-6H3/t13-,14-,17-/m1/s1
InChIKeyVMQPSXVOQUUKFK-CKEIUWERSA-N
XLogP3.05
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.39
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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CID 85448527
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CID 101886630
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CID 605575
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CID 11601355
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Frequently Asked Questions

What is the IUPAC name of dimethyl (3aS,6S,7aR)-3a-methyl-3-methylidene-6-prop-1-en-2-yl-2,6,7,7a-tetrahydroindene-1,1-dicarboxylate?
The IUPAC name of dimethyl (3aS,6S,7aR)-3a-methyl-3-methylidene-6-prop-1-en-2-yl-2,6,7,7a-tetrahydroindene-1,1-dicarboxylate (CID 135067992) is dimethyl (3aS,6S,7aR)-3a-methyl-3-methylidene-6-prop-1-en-2-yl-2,6,7,7a-tetrahydroindene-1,1-dicarboxylate.
What is the SMILES notation for dimethyl (3aS,6S,7aR)-3a-methyl-3-methylidene-6-prop-1-en-2-yl-2,6,7,7a-tetrahydroindene-1,1-dicarboxylate?
The canonical SMILES for dimethyl (3aS,6S,7aR)-3a-methyl-3-methylidene-6-prop-1-en-2-yl-2,6,7,7a-tetrahydroindene-1,1-dicarboxylate is C=C(C)[C@@H]1C=C[C@]2(C)C(=C)CC(C(=O)OC)(C(=O)OC)[C@@H]2C1.
What is the InChIKey of dimethyl (3aS,6S,7aR)-3a-methyl-3-methylidene-6-prop-1-en-2-yl-2,6,7,7a-tetrahydroindene-1,1-dicarboxylate?
The InChIKey is VMQPSXVOQUUKFK-CKEIUWERSA-N. The full InChI is InChI=1S/C18H24O4/c1-11(2)13-7-8-17(4)12(3)10-18(14(17)9-13,15(19)21-5)16(20)22-6/h7-8,13-14H,1,3,9-10H2,2,4-6H3/t13-,14-,17-/m1/s1.
What are the key properties of dimethyl (3aS,6S,7aR)-3a-methyl-3-methylidene-6-prop-1-en-2-yl-2,6,7,7a-tetrahydroindene-1,1-dicarboxylate?
dimethyl (3aS,6S,7aR)-3a-methyl-3-methylidene-6-prop-1-en-2-yl-2,6,7,7a-tetrahydroindene-1,1-dicarboxylate has a molecular weight of 304.39 g/mol, XLogP of 3.05, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (3aS,6S,7aR)-3a-methyl-3-methylidene-6-prop-1-en-2-yl-2,6,7,7a-tetrahydroindene-1,1-dicarboxylate is sourced from PubChem (CID 135067992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).