dimethyl (1R,3aS,7aS)-5-methoxy-1,7a-dimethyl-3-methylidene-2,3a-dihydroindene-1,4-dicarboxylate

C17H22O5 — CID 135028463

IUPACdimethyl (1R,3aS,7aS)-5-methoxy-1,7a-dimethyl-3-methylidene-2,3a-dihydroindene-1,4-dicarboxylate
SMILESC=C1C[C@@](C)(C(=O)OC)[C@@]2(C)C=CC(OC)=C(C(=O)OC)[C@@H]12
InChIInChI=1S/C17H22O5/c1-10-9-17(3,15(19)22-6)16(2)8-7-11(20-4)12(13(10)16)14(18)21-5/h7-8,13H,1,9H2,2-6H3/t13-,16+,17+/m1/s1
InChIKeyKCXBNQGKGLHUJQ-COXVUDFISA-N
MW306.36 g/mol
LogP2.39
Rot. Bonds3

About dimethyl (1R,3aS,7aS)-5-methoxy-1,7a-dimethyl-3-methylidene-2,3a-dihydroindene-1,4-dicarboxylate

dimethyl (1R,3aS,7aS)-5-methoxy-1,7a-dimethyl-3-methylidene-2,3a-dihydroindene-1,4-dicarboxylate (PubChem CID 135028463) has the molecular formula C17H22O5 and a molecular weight of 306.36 g/mol. Its IUPAC name is dimethyl (1R,3aS,7aS)-5-methoxy-1,7a-dimethyl-3-methylidene-2,3a-dihydroindene-1,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl (1R,3aS,7aS)-5-methoxy-1,7a-dimethyl-3-methylidene-2,3a-dihydroindene-1,4-dicarboxylate
PubChem CID135028463
Molecular FormulaC17H22O5
Molecular Weight306.36 g/mol
Exact Mass306.15
IUPAC Namedimethyl (1R,3aS,7aS)-5-methoxy-1,7a-dimethyl-3-methylidene-2,3a-dihydroindene-1,4-dicarboxylate
SMILESC=C1C[C@@](C)(C(=O)OC)[C@@]2(C)C=CC(OC)=C(C(=O)OC)[C@@H]12
InChIInChI=1S/C17H22O5/c1-10-9-17(3,15(19)22-6)16(2)8-7-11(20-4)12(13(10)16)14(18)21-5/h7-8,13H,1,9H2,2-6H3/t13-,16+,17+/m1/s1
InChIKeyKCXBNQGKGLHUJQ-COXVUDFISA-N
XLogP2.39
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.36
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl (3R,3aR,7R,7aS)-6-ethenyl-3,7,7a-trimethyl-4-oxo-1,2,3,7-tetrahydroindene-3a-carboxylate
CID 10539422
hiiranlactone C
CID 52912460
3-[(1R,1'S,3aR,4S,5S)-1',4-dimethyl-3'-methylidene-1'-[(1Z,2R)-1-(4-methyl-5-oxofuran-2-ylidene)propan-2-yl]-5-prop-1-en-2-ylspiro[3,3a,5,6-tetrahydro-2H-indene-1,2'-cyclopentane]-4-yl]propanoic acid
CID 10576117
methyl 3-[(1R,1'S,3aR,4S,5S)-1',4-dimethyl-3'-methylidene-1'-[(1Z,2R)-1-(4-methyl-5-oxofuran-2-ylidene)propan-2-yl]-5-prop-1-en-2-ylspiro[3,3a,5,6-tetrahydro-2H-indene-1,2'-cyclopentane]-4-yl]propanoate
CID 10624497
3-[(1R,3aR,4S,4'S,5S)-1',4,4'-trimethyl-4'-[(1Z,2R)-1-(4-methyl-5-oxofuran-2-ylidene)propan-2-yl]-5-prop-1-en-2-ylspiro[3,3a,5,6-tetrahydro-2H-indene-1,5'-cyclopentene]-4-yl]propanoic acid
CID 10671832
methyl 3-[(1R,3aR,4S,4'S,5S)-1',4,4'-trimethyl-4'-[(1Z,2R)-1-(4-methyl-5-oxofuran-2-ylidene)propan-2-yl]-5-prop-1-en-2-ylspiro[3,3a,5,6-tetrahydro-2H-indene-1,5'-cyclopentene]-4-yl]propanoate
CID 10814525
(4R,4aS,7R,7aR)-4,4a,7,7a-tetramethyl-6,7-dihydro-4H-cyclopenta[f][1]benzofuran-2,5-dione
CID 15276259
methyl 1,2-dimethyl-1-[2-(5-oxo-2H-furan-4-yl)ethyl]-2,3,4,5-tetrahydrobenzo[7]annulene-6-carboxylate
CID 75152145
3-[3,3a,6-Trimethyl-3-[1-(4-methyl-5-oxofuran-2-ylidene)propan-2-yl]-7-prop-1-en-2-yl-1,2,4,5,5a,7-hexahydrocyclopenta[a]naphthalen-6-yl]propanoic acid
CID 85082190
3-[1',4,4'-trimethyl-4'-[1-(4-methyl-5-oxofuran-2-ylidene)propan-2-yl]-5-prop-1-en-2-ylspiro[3,3a,5,6-tetrahydro-2H-indene-1,5'-cyclopentene]-4-yl]propanoic acid
CID 85227068
3-[(3S,3aS,5aR,6R,7S)-3,3a,6-trimethyl-3-[(1Z,2R)-1-(4-methyl-5-oxofuran-2-ylidene)propan-2-yl]-7-prop-1-en-2-yl-1,2,4,5,5a,7-hexahydrocyclopenta[a]naphthalen-6-yl]propanoic acid
CID 101073849
3-[(1R,1'S,3aR,4S,5R)-1',4-dimethyl-3'-methylidene-1'-[(1Z,2S)-1-(4-methyl-5-oxofuran-2-ylidene)propan-2-yl]-5-prop-1-en-2-ylspiro[3,3a,5,6-tetrahydro-2H-indene-1,2'-cyclopentane]-4-yl]propanoic acid
CID 101073850

Frequently Asked Questions

What is the IUPAC name of dimethyl (1R,3aS,7aS)-5-methoxy-1,7a-dimethyl-3-methylidene-2,3a-dihydroindene-1,4-dicarboxylate?
The IUPAC name of dimethyl (1R,3aS,7aS)-5-methoxy-1,7a-dimethyl-3-methylidene-2,3a-dihydroindene-1,4-dicarboxylate (CID 135028463) is dimethyl (1R,3aS,7aS)-5-methoxy-1,7a-dimethyl-3-methylidene-2,3a-dihydroindene-1,4-dicarboxylate.
What is the SMILES notation for dimethyl (1R,3aS,7aS)-5-methoxy-1,7a-dimethyl-3-methylidene-2,3a-dihydroindene-1,4-dicarboxylate?
The canonical SMILES for dimethyl (1R,3aS,7aS)-5-methoxy-1,7a-dimethyl-3-methylidene-2,3a-dihydroindene-1,4-dicarboxylate is C=C1C[C@@](C)(C(=O)OC)[C@@]2(C)C=CC(OC)=C(C(=O)OC)[C@@H]12.
What is the InChIKey of dimethyl (1R,3aS,7aS)-5-methoxy-1,7a-dimethyl-3-methylidene-2,3a-dihydroindene-1,4-dicarboxylate?
The InChIKey is KCXBNQGKGLHUJQ-COXVUDFISA-N. The full InChI is InChI=1S/C17H22O5/c1-10-9-17(3,15(19)22-6)16(2)8-7-11(20-4)12(13(10)16)14(18)21-5/h7-8,13H,1,9H2,2-6H3/t13-,16+,17+/m1/s1.
What are the key properties of dimethyl (1R,3aS,7aS)-5-methoxy-1,7a-dimethyl-3-methylidene-2,3a-dihydroindene-1,4-dicarboxylate?
dimethyl (1R,3aS,7aS)-5-methoxy-1,7a-dimethyl-3-methylidene-2,3a-dihydroindene-1,4-dicarboxylate has a molecular weight of 306.36 g/mol, XLogP of 2.39, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (1R,3aS,7aS)-5-methoxy-1,7a-dimethyl-3-methylidene-2,3a-dihydroindene-1,4-dicarboxylate is sourced from PubChem (CID 135028463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).