tetramethyl (1R,3aS,5aR,8aS,8bS)-8-methylidene-1-prop-1-en-2-yl-2,3a,4,5,5a,7,8a,8b-octahydro-1H-as-indacene-3,3,6,6-tetracarboxylate

C24H32O8 — CID 102180271

IUPACtetramethyl (1R,3aS,5aR,8aS,8bS)-8-methylidene-1-prop-1-en-2-yl-2,3a,4,5,5a,7,8a,8b-octahydro-1H-as-indacene-3,3,6,6-tetracarboxylate
SMILESC=C1CC(C(=O)OC)(C(=O)OC)[C@@H]2CC[C@H]3[C@@H]([C@H]12)[C@H](C(=C)C)CC3(C(=O)OC)C(=O)OC
InChIInChI=1S/C24H32O8/c1-12(2)14-11-24(21(27)31-6,22(28)32-7)16-9-8-15-17(18(14)16)13(3)10-23(15,19(25)29-4)20(26)30-5/h14-18H,1,3,8-11H2,2,4-7H3/t14-,15+,16-,17+,18-/m0/s1
InChIKeyTXXGFPKQASVLEY-RZFLPCETSA-N
MW448.51 g/mol
LogP2.47
Rot. Bonds5

About tetramethyl (1R,3aS,5aR,8aS,8bS)-8-methylidene-1-prop-1-en-2-yl-2,3a,4,5,5a,7,8a,8b-octahydro-1H-as-indacene-3,3,6,6-tetracarboxylate

tetramethyl (1R,3aS,5aR,8aS,8bS)-8-methylidene-1-prop-1-en-2-yl-2,3a,4,5,5a,7,8a,8b-octahydro-1H-as-indacene-3,3,6,6-tetracarboxylate (PubChem CID 102180271) has the molecular formula C24H32O8 and a molecular weight of 448.51 g/mol. Its IUPAC name is tetramethyl (1R,3aS,5aR,8aS,8bS)-8-methylidene-1-prop-1-en-2-yl-2,3a,4,5,5a,7,8a,8b-octahydro-1H-as-indacene-3,3,6,6-tetracarboxylate.

Molecular Properties

Compound Nametetramethyl (1R,3aS,5aR,8aS,8bS)-8-methylidene-1-prop-1-en-2-yl-2,3a,4,5,5a,7,8a,8b-octahydro-1H-as-indacene-3,3,6,6-tetracarboxylate
PubChem CID102180271
Molecular FormulaC24H32O8
Molecular Weight448.51 g/mol
Exact Mass448.21
IUPAC Nametetramethyl (1R,3aS,5aR,8aS,8bS)-8-methylidene-1-prop-1-en-2-yl-2,3a,4,5,5a,7,8a,8b-octahydro-1H-as-indacene-3,3,6,6-tetracarboxylate
SMILESC=C1CC(C(=O)OC)(C(=O)OC)[C@@H]2CC[C@H]3[C@@H]([C@H]12)[C@H](C(=C)C)CC3(C(=O)OC)C(=O)OC
InChIInChI=1S/C24H32O8/c1-12(2)14-11-24(21(27)31-6,22(28)32-7)16-9-8-15-17(18(14)16)13(3)10-23(15,19(25)29-4)20(26)30-5/h14-18H,1,3,8-11H2,2,4-7H3/t14-,15+,16-,17+,18-/m0/s1
InChIKeyTXXGFPKQASVLEY-RZFLPCETSA-N
XLogP2.47
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.51
LogP ≤ 52.47
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze tetramethyl (1R,3aS,5aR,8aS,8bS)-8-methylidene-1-prop-1-en-2-yl-2,3a,4,5,5a,7,8a,8b-octahydro-1H-as-indacene-3,3,6,6-tetracarboxylate 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

1H-3a,6-Methanoazulene-3-carboxylic acid, octahydro-7,7-dimethyl-8-methylene-, methyl ester, (3S-(3alpha,3aalpha,6alpha,8aalpha))-
CID 86739
1H-3a,6-Methanoazulene-3-carboxylic acid, octahydro-7,7-dimethyl-8-methylene-, methyl ester, (3S,3aR,6R,8aS)-
CID 21116250
methyl (1R)-1-(3-fluoroprop-1-en-2-yl)-6,7-dimethyl-1,2,3,4,5,6,7,7a-octahydroindene-3a-carboxylate
CID 134853725
methyl (3aR,5aR,8S,9R,9aR,9bS)-8,9a-dimethyl-9-(3-methylbut-3-enyl)-2-methylidene-4-oxo-3,5,5a,6,7,8,9,9b-octahydro-1H-cyclopenta[a]naphthalene-3a-carboxylate
CID 10948344
methyl 2-[(1S,2R,4R,7R,12R)-8-methylidene-2-tetracyclo[5.3.2.02,4.04,12]dodecanyl]acetate
CID 46192504
tetraethyl (3aR,4S,5R,7aR)-4-methyl-6,7-dimethylidene-3,3a,5,7a-tetrahydro-1H-indene-2,2,4,5-tetracarboxylate
CID 54576551
Methyl 2-(8-methylidene-2-tetracyclo[5.3.2.02,4.04,12]dodecanyl)acetate
CID 74322018
tetramethyl (3aS,5Z,5aS)-5-(2,2-dimethylpropylidene)-3,3a,4,5a,6,8-hexahydro-1H-as-indacene-2,2,7,7-tetracarboxylate
CID 102292973
tetramethyl (3aS,4Z,5aS)-4-(2,2-dimethylpropylidene)-5a-methyl-1,3,3a,5,6,8-hexahydro-as-indacene-2,2,7,7-tetracarboxylate
CID 102292980
tetramethyl (3aS,5aS)-5-methylidene-3,3a,4,5a,6,8-hexahydro-1H-as-indacene-2,2,7,7-tetracarboxylate
CID 102292981
4-O-tert-butyl 2-O,2-O',5-O-triethyl (3aR,4S,5S,7aR)-6,7-dimethylidene-1,3,3a,4,5,7a-hexahydroindene-2,2,4,5-tetracarboxylate
CID 102311243
(+)-Methyl camphene-carboxylate
CID 129654254

Frequently Asked Questions

What is the IUPAC name of tetramethyl (1R,3aS,5aR,8aS,8bS)-8-methylidene-1-prop-1-en-2-yl-2,3a,4,5,5a,7,8a,8b-octahydro-1H-as-indacene-3,3,6,6-tetracarboxylate?
The IUPAC name of tetramethyl (1R,3aS,5aR,8aS,8bS)-8-methylidene-1-prop-1-en-2-yl-2,3a,4,5,5a,7,8a,8b-octahydro-1H-as-indacene-3,3,6,6-tetracarboxylate (CID 102180271) is tetramethyl (1R,3aS,5aR,8aS,8bS)-8-methylidene-1-prop-1-en-2-yl-2,3a,4,5,5a,7,8a,8b-octahydro-1H-as-indacene-3,3,6,6-tetracarboxylate.
What is the SMILES notation for tetramethyl (1R,3aS,5aR,8aS,8bS)-8-methylidene-1-prop-1-en-2-yl-2,3a,4,5,5a,7,8a,8b-octahydro-1H-as-indacene-3,3,6,6-tetracarboxylate?
The canonical SMILES for tetramethyl (1R,3aS,5aR,8aS,8bS)-8-methylidene-1-prop-1-en-2-yl-2,3a,4,5,5a,7,8a,8b-octahydro-1H-as-indacene-3,3,6,6-tetracarboxylate is C=C1CC(C(=O)OC)(C(=O)OC)[C@@H]2CC[C@H]3[C@@H]([C@H]12)[C@H](C(=C)C)CC3(C(=O)OC)C(=O)OC.
What is the InChIKey of tetramethyl (1R,3aS,5aR,8aS,8bS)-8-methylidene-1-prop-1-en-2-yl-2,3a,4,5,5a,7,8a,8b-octahydro-1H-as-indacene-3,3,6,6-tetracarboxylate?
The InChIKey is TXXGFPKQASVLEY-RZFLPCETSA-N. The full InChI is InChI=1S/C24H32O8/c1-12(2)14-11-24(21(27)31-6,22(28)32-7)16-9-8-15-17(18(14)16)13(3)10-23(15,19(25)29-4)20(26)30-5/h14-18H,1,3,8-11H2,2,4-7H3/t14-,15+,16-,17+,18-/m0/s1.
What are the key properties of tetramethyl (1R,3aS,5aR,8aS,8bS)-8-methylidene-1-prop-1-en-2-yl-2,3a,4,5,5a,7,8a,8b-octahydro-1H-as-indacene-3,3,6,6-tetracarboxylate?
tetramethyl (1R,3aS,5aR,8aS,8bS)-8-methylidene-1-prop-1-en-2-yl-2,3a,4,5,5a,7,8a,8b-octahydro-1H-as-indacene-3,3,6,6-tetracarboxylate has a molecular weight of 448.51 g/mol, XLogP of 2.47, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tetramethyl (1R,3aS,5aR,8aS,8bS)-8-methylidene-1-prop-1-en-2-yl-2,3a,4,5,5a,7,8a,8b-octahydro-1H-as-indacene-3,3,6,6-tetracarboxylate is sourced from PubChem (CID 102180271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).