trimethyl (3aS,4Z,6E,15aR)-1,13-dioxo-3,3a,8,10,11,12,14,15-octahydro-2H-cyclopenta[14]annulene-9,9,15a-tricarboxylate

C23H30O8 — CID 10961046

IUPACtrimethyl (3aS,4Z,6E,15aR)-1,13-dioxo-3,3a,8,10,11,12,14,15-octahydro-2H-cyclopenta[14]annulene-9,9,15a-tricarboxylate
SMILESCOC(=O)C1(C(=O)OC)C/C=C/C=C/[C@@H]2CCC(=O)[C@@]2(C(=O)OC)CCC(=O)CCC1
InChIInChI=1S/C23H30O8/c1-29-19(26)22(20(27)30-2)13-6-4-5-8-16-10-11-18(25)23(16,21(28)31-3)15-12-17(24)9-7-14-22/h4-6,8,16H,7,9-15H2,1-3H3/b6-4+,8-5+/t16-,23-/m1/s1
InChIKeyRAHLGNMKVZUZDF-YNUBBRKBSA-N
MW434.49 g/mol
LogP2.49
Rot. Bonds3

About trimethyl (3aS,4Z,6E,15aR)-1,13-dioxo-3,3a,8,10,11,12,14,15-octahydro-2H-cyclopenta[14]annulene-9,9,15a-tricarboxylate

trimethyl (3aS,4Z,6E,15aR)-1,13-dioxo-3,3a,8,10,11,12,14,15-octahydro-2H-cyclopenta[14]annulene-9,9,15a-tricarboxylate (PubChem CID 10961046) has the molecular formula C23H30O8 and a molecular weight of 434.49 g/mol. Its IUPAC name is trimethyl (3aS,4Z,6E,15aR)-1,13-dioxo-3,3a,8,10,11,12,14,15-octahydro-2H-cyclopenta[14]annulene-9,9,15a-tricarboxylate.

Molecular Properties

Compound Nametrimethyl (3aS,4Z,6E,15aR)-1,13-dioxo-3,3a,8,10,11,12,14,15-octahydro-2H-cyclopenta[14]annulene-9,9,15a-tricarboxylate
PubChem CID10961046
Molecular FormulaC23H30O8
Molecular Weight434.49 g/mol
Exact Mass434.19
IUPAC Nametrimethyl (3aS,4Z,6E,15aR)-1,13-dioxo-3,3a,8,10,11,12,14,15-octahydro-2H-cyclopenta[14]annulene-9,9,15a-tricarboxylate
SMILESCOC(=O)C1(C(=O)OC)C/C=C/C=C/[C@@H]2CCC(=O)[C@@]2(C(=O)OC)CCC(=O)CCC1
InChIInChI=1S/C23H30O8/c1-29-19(26)22(20(27)30-2)13-6-4-5-8-16-10-11-18(25)23(16,21(28)31-3)15-12-17(24)9-7-14-22/h4-6,8,16H,7,9-15H2,1-3H3/b6-4+,8-5+/t16-,23-/m1/s1
InChIKeyRAHLGNMKVZUZDF-YNUBBRKBSA-N
XLogP2.49
TPSA113.04 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.49
LogP ≤ 52.49
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'}

Analyze trimethyl (3aS,4Z,6E,15aR)-1,13-dioxo-3,3a,8,10,11,12,14,15-octahydro-2H-cyclopenta[14]annulene-9,9,15a-tricarboxylate with MolForge

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Related Compounds

methyl (3aS,9aR)-3,6-dioxo-1,2,4,5,7,8,9,9a-octahydrocyclopenta[8]annulene-3a-carboxylate
CID 135002807
pentamethyl (8E)-13-oxocyclopentadec-8-ene-1,1,6,6,11-pentacarboxylate
CID 10601839
methyl (1S,3Z,13S)-5-acetyloxy-17-oxobicyclo[11.4.0]heptadec-3-ene-1-carboxylate
CID 177488816
2-acetyl-2-cyclohex-2-en-1-ylcyclopentan-1-one
CID 86092713
dimethyl cyclohexa-2,4-diene-1,1-dicarboxylate
CID 12865894
methyl (1R)-1-methyl-3-oxocyclohexane-1-carboxylate
CID 12576327
methyl 3-oxo-4-prop-1-en-2-yl-1,2,4,6a-tetrahydropentalene-3a-carboxylate
CID 14023134
methyl (5aS,9aS)-2-methoxy-7-oxo-5a,6,8,9-tetrahydro-5H-pyrido[3,2-b]indole-9a-carboxylate
CID 54763426
dimethyl 6-oxospiro[2.5]octane-2,2-dicarboxylate
CID 25208497
cis-methyl (1R,2R)-1,2-dimethyl-6-oxocyclohexane-1-carboxylate
CID 146260814
dimethyl (1R)-bicyclo[4.4.1]undeca-5,7,9-triene-2,2-dicarboxylate
CID 102486519
methyl (1R,5R)-3,6-dioxospiro[2-oxabicyclo[3.3.1]nonane-9,1'-cyclopropane]-5-carboxylate
CID 100959868

Frequently Asked Questions

What is the IUPAC name of trimethyl (3aS,4Z,6E,15aR)-1,13-dioxo-3,3a,8,10,11,12,14,15-octahydro-2H-cyclopenta[14]annulene-9,9,15a-tricarboxylate?
The IUPAC name of trimethyl (3aS,4Z,6E,15aR)-1,13-dioxo-3,3a,8,10,11,12,14,15-octahydro-2H-cyclopenta[14]annulene-9,9,15a-tricarboxylate (CID 10961046) is trimethyl (3aS,4Z,6E,15aR)-1,13-dioxo-3,3a,8,10,11,12,14,15-octahydro-2H-cyclopenta[14]annulene-9,9,15a-tricarboxylate.
What is the SMILES notation for trimethyl (3aS,4Z,6E,15aR)-1,13-dioxo-3,3a,8,10,11,12,14,15-octahydro-2H-cyclopenta[14]annulene-9,9,15a-tricarboxylate?
The canonical SMILES for trimethyl (3aS,4Z,6E,15aR)-1,13-dioxo-3,3a,8,10,11,12,14,15-octahydro-2H-cyclopenta[14]annulene-9,9,15a-tricarboxylate is COC(=O)C1(C(=O)OC)C/C=C/C=C/[C@@H]2CCC(=O)[C@@]2(C(=O)OC)CCC(=O)CCC1.
What is the InChIKey of trimethyl (3aS,4Z,6E,15aR)-1,13-dioxo-3,3a,8,10,11,12,14,15-octahydro-2H-cyclopenta[14]annulene-9,9,15a-tricarboxylate?
The InChIKey is RAHLGNMKVZUZDF-YNUBBRKBSA-N. The full InChI is InChI=1S/C23H30O8/c1-29-19(26)22(20(27)30-2)13-6-4-5-8-16-10-11-18(25)23(16,21(28)31-3)15-12-17(24)9-7-14-22/h4-6,8,16H,7,9-15H2,1-3H3/b6-4+,8-5+/t16-,23-/m1/s1.
What are the key properties of trimethyl (3aS,4Z,6E,15aR)-1,13-dioxo-3,3a,8,10,11,12,14,15-octahydro-2H-cyclopenta[14]annulene-9,9,15a-tricarboxylate?
trimethyl (3aS,4Z,6E,15aR)-1,13-dioxo-3,3a,8,10,11,12,14,15-octahydro-2H-cyclopenta[14]annulene-9,9,15a-tricarboxylate has a molecular weight of 434.49 g/mol, XLogP of 2.49, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl (3aS,4Z,6E,15aR)-1,13-dioxo-3,3a,8,10,11,12,14,15-octahydro-2H-cyclopenta[14]annulene-9,9,15a-tricarboxylate is sourced from PubChem (CID 10961046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).