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

C18H24O7 — CID 54679370

IUPACtrimethyl (1R,3aR,5Z,7E)-5-hydroxy-3a-methyl-1,2,3,4,9,9a-hexahydrocyclopenta[8]annulene-1,6,7-tricarboxylate
SMILESCOC(=O)C1=C(\O)C[C@@]2(C)CC[C@@H](C(=O)OC)C2C/C=C\1C(=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/b11-5+,14-13-/t10-,12?,18-/m1/s1
InChIKeyDUFOOXBFUWJHHD-HIQHKGCKSA-N
MW352.38 g/mol
LogP2.07
Rot. Bonds3

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

trimethyl (1R,3aR,5Z,7E)-5-hydroxy-3a-methyl-1,2,3,4,9,9a-hexahydrocyclopenta[8]annulene-1,6,7-tricarboxylate (PubChem CID 54679370) has the molecular formula C18H24O7 and a molecular weight of 352.38 g/mol. Its IUPAC name is trimethyl (1R,3aR,5Z,7E)-5-hydroxy-3a-methyl-1,2,3,4,9,9a-hexahydrocyclopenta[8]annulene-1,6,7-tricarboxylate.

Molecular Properties

Compound Nametrimethyl (1R,3aR,5Z,7E)-5-hydroxy-3a-methyl-1,2,3,4,9,9a-hexahydrocyclopenta[8]annulene-1,6,7-tricarboxylate
PubChem CID54679370
Molecular FormulaC18H24O7
Molecular Weight352.38 g/mol
Exact Mass352.15
IUPAC Nametrimethyl (1R,3aR,5Z,7E)-5-hydroxy-3a-methyl-1,2,3,4,9,9a-hexahydrocyclopenta[8]annulene-1,6,7-tricarboxylate
SMILESCOC(=O)C1=C(\O)C[C@@]2(C)CC[C@@H](C(=O)OC)C2C/C=C\1C(=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/b11-5+,14-13-/t10-,12?,18-/m1/s1
InChIKeyDUFOOXBFUWJHHD-HIQHKGCKSA-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 (1R,3aR,5Z,7E)-5-hydroxy-3a-methyl-1,2,3,4,9,9a-hexahydrocyclopenta[8]annulene-1,6,7-tricarboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of trimethyl (1R,3aR,5Z,7E)-5-hydroxy-3a-methyl-1,2,3,4,9,9a-hexahydrocyclopenta[8]annulene-1,6,7-tricarboxylate?
The IUPAC name of trimethyl (1R,3aR,5Z,7E)-5-hydroxy-3a-methyl-1,2,3,4,9,9a-hexahydrocyclopenta[8]annulene-1,6,7-tricarboxylate (CID 54679370) is trimethyl (1R,3aR,5Z,7E)-5-hydroxy-3a-methyl-1,2,3,4,9,9a-hexahydrocyclopenta[8]annulene-1,6,7-tricarboxylate.
What is the SMILES notation for trimethyl (1R,3aR,5Z,7E)-5-hydroxy-3a-methyl-1,2,3,4,9,9a-hexahydrocyclopenta[8]annulene-1,6,7-tricarboxylate?
The canonical SMILES for trimethyl (1R,3aR,5Z,7E)-5-hydroxy-3a-methyl-1,2,3,4,9,9a-hexahydrocyclopenta[8]annulene-1,6,7-tricarboxylate is COC(=O)C1=C(\O)C[C@@]2(C)CC[C@@H](C(=O)OC)C2C/C=C\1C(=O)OC.
What is the InChIKey of trimethyl (1R,3aR,5Z,7E)-5-hydroxy-3a-methyl-1,2,3,4,9,9a-hexahydrocyclopenta[8]annulene-1,6,7-tricarboxylate?
The InChIKey is DUFOOXBFUWJHHD-HIQHKGCKSA-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/b11-5+,14-13-/t10-,12?,18-/m1/s1.
What are the key properties of trimethyl (1R,3aR,5Z,7E)-5-hydroxy-3a-methyl-1,2,3,4,9,9a-hexahydrocyclopenta[8]annulene-1,6,7-tricarboxylate?
trimethyl (1R,3aR,5Z,7E)-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 (1R,3aR,5Z,7E)-5-hydroxy-3a-methyl-1,2,3,4,9,9a-hexahydrocyclopenta[8]annulene-1,6,7-tricarboxylate is sourced from PubChem (CID 54679370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).