trimethyl (1S,3aS,9aR)-5-hydroxy-3a-methyl-1,2,3,4,9,9a-hexahydrocyclopenta[8]annulene-1,6,7-tricarboxylate

C18H24O7 — CID 125124580

IUPACtrimethyl (1S,3aS,9aR)-5-hydroxy-3a-methyl-1,2,3,4,9,9a-hexahydrocyclopenta[8]annulene-1,6,7-tricarboxylate
SMILESCOC(=O)C1=CC[C@@H]2[C@@H](C(=O)OC)CC[C@@]2(C)CC(O)=C1C(=O)OC
InChIInChI=1S/C18H24O7/c1-18-8-7-10(15(20)23-2)12(18)6-5-11(16(21)24-3)14(13(19)9-18)17(22)25-4/h5,10,12,19H,6-9H2,1-4H3/t10-,12+,18-/m0/s1
InChIKeyDUFOOXBFUWJHHD-NMOXLHADSA-N
MW352.38 g/mol
LogP2.07
Rot. Bonds3

About trimethyl (1S,3aS,9aR)-5-hydroxy-3a-methyl-1,2,3,4,9,9a-hexahydrocyclopenta[8]annulene-1,6,7-tricarboxylate

trimethyl (1S,3aS,9aR)-5-hydroxy-3a-methyl-1,2,3,4,9,9a-hexahydrocyclopenta[8]annulene-1,6,7-tricarboxylate (PubChem CID 125124580) has the molecular formula C18H24O7 and a molecular weight of 352.38 g/mol. Its IUPAC name is trimethyl (1S,3aS,9aR)-5-hydroxy-3a-methyl-1,2,3,4,9,9a-hexahydrocyclopenta[8]annulene-1,6,7-tricarboxylate.

Molecular Properties

Compound Nametrimethyl (1S,3aS,9aR)-5-hydroxy-3a-methyl-1,2,3,4,9,9a-hexahydrocyclopenta[8]annulene-1,6,7-tricarboxylate
PubChem CID125124580
Molecular FormulaC18H24O7
Molecular Weight352.38 g/mol
Exact Mass352.15
IUPAC Nametrimethyl (1S,3aS,9aR)-5-hydroxy-3a-methyl-1,2,3,4,9,9a-hexahydrocyclopenta[8]annulene-1,6,7-tricarboxylate
SMILESCOC(=O)C1=CC[C@@H]2[C@@H](C(=O)OC)CC[C@@]2(C)CC(O)=C1C(=O)OC
InChIInChI=1S/C18H24O7/c1-18-8-7-10(15(20)23-2)12(18)6-5-11(16(21)24-3)14(13(19)9-18)17(22)25-4/h5,10,12,19H,6-9H2,1-4H3/t10-,12+,18-/m0/s1
InChIKeyDUFOOXBFUWJHHD-NMOXLHADSA-N
XLogP2.07
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.38
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze trimethyl (1S,3aS,9aR)-5-hydroxy-3a-methyl-1,2,3,4,9,9a-hexahydrocyclopenta[8]annulene-1,6,7-tricarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl (1R,4aR,4bR,7R,8S,10aS)-7,8-dihydroxy-4a-methyl-7-propan-2-yl-1,2,3,4,4b,5,6,8,10,10a-decahydrophenanthrene-1-carboxylate
CID 57375943
dimethyl 3-methylcyclohexa-2,6-diene-1,2-dicarboxylate
CID 12842808
methyl (1S,3aS,4R,7aS)-1-hydroxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroindene-4-carboxylate
CID 118606151
methyl 4,4-dimethyl-6-oxocyclohexene-1-carboxylate
CID 86157121
trimethyl (1S,2R)-3-methylcyclopent-3-ene-1,2,4-tricarboxylate
CID 135039154
dimethyl (1R,7R,11S)-tricyclo[5.3.1.04,11]undec-4-ene-2,2-dicarboxylate
CID 101079031
dimethyl (1R,7S,11R)-tricyclo[5.3.1.04,11]undec-4-ene-2,2-dicarboxylate
CID 101079028
methyl (1R,2S,4S)-2-hydroxy-4-methyl-4-phenylcyclohexane-1-carboxylate
CID 98169124
methyl (4R,6S)-4,6-dimethyl-5-oxobicyclo[2.2.2]octane-2-carboxylate
CID 167093040
methyl (1R,2R,4R,6S)-4,6-dimethyl-5-oxobicyclo[2.2.2]octane-2-carboxylate
CID 11424356
tetramethyl (1S,2R,4S,5R)-cyclohexane-1,2,4,5-tetracarboxylate
CID 102016488
dimethyl cyclopropane-1,2-dicarboxylate
CID 2724542

Frequently Asked Questions

What is the IUPAC name of trimethyl (1S,3aS,9aR)-5-hydroxy-3a-methyl-1,2,3,4,9,9a-hexahydrocyclopenta[8]annulene-1,6,7-tricarboxylate?
The IUPAC name of trimethyl (1S,3aS,9aR)-5-hydroxy-3a-methyl-1,2,3,4,9,9a-hexahydrocyclopenta[8]annulene-1,6,7-tricarboxylate (CID 125124580) is trimethyl (1S,3aS,9aR)-5-hydroxy-3a-methyl-1,2,3,4,9,9a-hexahydrocyclopenta[8]annulene-1,6,7-tricarboxylate.
What is the SMILES notation for trimethyl (1S,3aS,9aR)-5-hydroxy-3a-methyl-1,2,3,4,9,9a-hexahydrocyclopenta[8]annulene-1,6,7-tricarboxylate?
The canonical SMILES for trimethyl (1S,3aS,9aR)-5-hydroxy-3a-methyl-1,2,3,4,9,9a-hexahydrocyclopenta[8]annulene-1,6,7-tricarboxylate is COC(=O)C1=CC[C@@H]2[C@@H](C(=O)OC)CC[C@@]2(C)CC(O)=C1C(=O)OC.
What is the InChIKey of trimethyl (1S,3aS,9aR)-5-hydroxy-3a-methyl-1,2,3,4,9,9a-hexahydrocyclopenta[8]annulene-1,6,7-tricarboxylate?
The InChIKey is DUFOOXBFUWJHHD-NMOXLHADSA-N. The full InChI is InChI=1S/C18H24O7/c1-18-8-7-10(15(20)23-2)12(18)6-5-11(16(21)24-3)14(13(19)9-18)17(22)25-4/h5,10,12,19H,6-9H2,1-4H3/t10-,12+,18-/m0/s1.
What are the key properties of trimethyl (1S,3aS,9aR)-5-hydroxy-3a-methyl-1,2,3,4,9,9a-hexahydrocyclopenta[8]annulene-1,6,7-tricarboxylate?
trimethyl (1S,3aS,9aR)-5-hydroxy-3a-methyl-1,2,3,4,9,9a-hexahydrocyclopenta[8]annulene-1,6,7-tricarboxylate has a molecular weight of 352.38 g/mol, XLogP of 2.07, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl (1S,3aS,9aR)-5-hydroxy-3a-methyl-1,2,3,4,9,9a-hexahydrocyclopenta[8]annulene-1,6,7-tricarboxylate is sourced from PubChem (CID 125124580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).