dimethyl (3aS,6R,7aR)-6-acetyloxy-3-(2-deuteriopropan-2-yl)-3a,6,7,7a-tetrahydroindene-1,1-dicarboxylate

C18H24O6 — CID 11099788

IUPACdimethyl (3aS,6R,7aR)-6-acetyloxy-3-(2-deuteriopropan-2-yl)-3a,6,7,7a-tetrahydroindene-1,1-dicarboxylate
SMILES[2H]C(C)(C)C1=CC(C(=O)OC)(C(=O)OC)[C@@H]2C[C@@H](OC(C)=O)C=C[C@H]12
InChIInChI=1S/C18H24O6/c1-10(2)14-9-18(16(20)22-4,17(21)23-5)15-8-12(24-11(3)19)6-7-13(14)15/h6-7,9-10,12-13,15H,8H2,1-5H3/t12-,13+,15+/m0/s1/i10D
InChIKeyVFUUVUKZWJYLGF-RPDDGROPSA-N
MW337.39 g/mol
LogP2.04
Rot. Bonds4

About dimethyl (3aS,6R,7aR)-6-acetyloxy-3-(2-deuteriopropan-2-yl)-3a,6,7,7a-tetrahydroindene-1,1-dicarboxylate

dimethyl (3aS,6R,7aR)-6-acetyloxy-3-(2-deuteriopropan-2-yl)-3a,6,7,7a-tetrahydroindene-1,1-dicarboxylate (PubChem CID 11099788) has the molecular formula C18H24O6 and a molecular weight of 337.39 g/mol. Its IUPAC name is dimethyl (3aS,6R,7aR)-6-acetyloxy-3-(2-deuteriopropan-2-yl)-3a,6,7,7a-tetrahydroindene-1,1-dicarboxylate.

Molecular Properties

Compound Namedimethyl (3aS,6R,7aR)-6-acetyloxy-3-(2-deuteriopropan-2-yl)-3a,6,7,7a-tetrahydroindene-1,1-dicarboxylate
PubChem CID11099788
Molecular FormulaC18H24O6
Molecular Weight337.39 g/mol
Exact Mass337.16
IUPAC Namedimethyl (3aS,6R,7aR)-6-acetyloxy-3-(2-deuteriopropan-2-yl)-3a,6,7,7a-tetrahydroindene-1,1-dicarboxylate
SMILES[2H]C(C)(C)C1=CC(C(=O)OC)(C(=O)OC)[C@@H]2C[C@@H](OC(C)=O)C=C[C@H]12
InChIInChI=1S/C18H24O6/c1-10(2)14-9-18(16(20)22-4,17(21)23-5)15-8-12(24-11(3)19)6-7-13(14)15/h6-7,9-10,12-13,15H,8H2,1-5H3/t12-,13+,15+/m0/s1/i10D
InChIKeyVFUUVUKZWJYLGF-RPDDGROPSA-N
XLogP2.04
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.39
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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Related Compounds

dimethyl (3aS,6R,7aR)-6-hydroxy-3-(3-methylbut-2-en-2-yl)-3a,6,7,7a-tetrahydroindene-1,1-dicarboxylate
CID 101446426
[(2E)-6,7-dihydroxy-4-methoxycarbonyloxycyclooct-2-en-1-yl] methyl carbonate
CID 90184256
[(1R)-4-hydroxycyclopent-2-en-1-yl] acetate
CID 90185782
[(1R,4S)-4-methylcyclopent-2-en-1-yl] acetate
CID 1277673
[(4R)-4-hydroxycyclopent-2-en-1-yl] acetate
CID 67767382
[(1S,4S,5S)-4,5-diacetyloxycyclohex-2-en-1-yl] acetate
CID 125475095
dimethyl (3aR,6S,8aR)-6-hydroxy-3-prop-1-en-2-yl-6,7,8,8a-tetrahydro-3aH-azulene-1,1-dicarboxylate
CID 24745854
dimethyl (1S,2S,5S)-5-acetyloxycyclohex-3-ene-1,2-dicarboxylate
CID 11010573
methyl 2-(4-acetyloxycyclopent-2-en-1-yl)acetate
CID 538040
dimethyl (1R,2S,6R,7S,14S,17R,19R)-17-acetyloxy-3,5-dioxo-4-oxapentacyclo[11.7.0.02,6.07,12.014,19]icosa-12,15-diene-20,20-dicarboxylate
CID 11005204
[4-(1-methoxyethoxymethoxy)cyclopent-2-en-1-yl] acetate
CID 22216331
[(1S,4R)-4-hydroxycyclopent-2-en-1-yl] methyl carbonate
CID 18647346

Frequently Asked Questions

What is the IUPAC name of dimethyl (3aS,6R,7aR)-6-acetyloxy-3-(2-deuteriopropan-2-yl)-3a,6,7,7a-tetrahydroindene-1,1-dicarboxylate?
The IUPAC name of dimethyl (3aS,6R,7aR)-6-acetyloxy-3-(2-deuteriopropan-2-yl)-3a,6,7,7a-tetrahydroindene-1,1-dicarboxylate (CID 11099788) is dimethyl (3aS,6R,7aR)-6-acetyloxy-3-(2-deuteriopropan-2-yl)-3a,6,7,7a-tetrahydroindene-1,1-dicarboxylate.
What is the SMILES notation for dimethyl (3aS,6R,7aR)-6-acetyloxy-3-(2-deuteriopropan-2-yl)-3a,6,7,7a-tetrahydroindene-1,1-dicarboxylate?
The canonical SMILES for dimethyl (3aS,6R,7aR)-6-acetyloxy-3-(2-deuteriopropan-2-yl)-3a,6,7,7a-tetrahydroindene-1,1-dicarboxylate is [2H]C(C)(C)C1=CC(C(=O)OC)(C(=O)OC)[C@@H]2C[C@@H](OC(C)=O)C=C[C@H]12.
What is the InChIKey of dimethyl (3aS,6R,7aR)-6-acetyloxy-3-(2-deuteriopropan-2-yl)-3a,6,7,7a-tetrahydroindene-1,1-dicarboxylate?
The InChIKey is VFUUVUKZWJYLGF-RPDDGROPSA-N. The full InChI is InChI=1S/C18H24O6/c1-10(2)14-9-18(16(20)22-4,17(21)23-5)15-8-12(24-11(3)19)6-7-13(14)15/h6-7,9-10,12-13,15H,8H2,1-5H3/t12-,13+,15+/m0/s1/i10D.
What are the key properties of dimethyl (3aS,6R,7aR)-6-acetyloxy-3-(2-deuteriopropan-2-yl)-3a,6,7,7a-tetrahydroindene-1,1-dicarboxylate?
dimethyl (3aS,6R,7aR)-6-acetyloxy-3-(2-deuteriopropan-2-yl)-3a,6,7,7a-tetrahydroindene-1,1-dicarboxylate has a molecular weight of 337.39 g/mol, XLogP of 2.04, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (3aS,6R,7aR)-6-acetyloxy-3-(2-deuteriopropan-2-yl)-3a,6,7,7a-tetrahydroindene-1,1-dicarboxylate is sourced from PubChem (CID 11099788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).