4a-O-methyl 1-O-(5-methyl-2-propan-2-ylcyclohexyl) (1R,4S,4aR,8aR)-4-methyl-5,8-dioxo-4,8a-dihydro-1H-naphthalene-1,4a-dicarboxylate

C24H32O6 — CID 11761521

IUPAC4a-O-methyl 1-O-(5-methyl-2-propan-2-ylcyclohexyl) (1R,4S,4aR,8aR)-4-methyl-5,8-dioxo-4,8a-dihydro-1H-naphthalene-1,4a-dicarboxylate
SMILESCOC(=O)[C@@]12C(=O)C=CC(=O)[C@@H]1[C@H](C(=O)OC1CC(C)CCC1C(C)C)C=C[C@@H]2C
InChIInChI=1S/C24H32O6/c1-13(2)16-8-6-14(3)12-19(16)30-22(27)17-9-7-15(4)24(23(28)29-5)20(26)11-10-18(25)21(17)24/h7,9-11,13-17,19,21H,6,8,12H2,1-5H3/t14?,15-,16?,17+,19?,21-,24-/m0/s1
InChIKeyQZCLPJRHSISXDJ-QUIRCYMMSA-N
MW416.51 g/mol
LogP3.30
Rot. Bonds4

About 4a-O-methyl 1-O-(5-methyl-2-propan-2-ylcyclohexyl) (1R,4S,4aR,8aR)-4-methyl-5,8-dioxo-4,8a-dihydro-1H-naphthalene-1,4a-dicarboxylate

4a-O-methyl 1-O-(5-methyl-2-propan-2-ylcyclohexyl) (1R,4S,4aR,8aR)-4-methyl-5,8-dioxo-4,8a-dihydro-1H-naphthalene-1,4a-dicarboxylate (PubChem CID 11761521) has the molecular formula C24H32O6 and a molecular weight of 416.51 g/mol. Its IUPAC name is 4a-O-methyl 1-O-(5-methyl-2-propan-2-ylcyclohexyl) (1R,4S,4aR,8aR)-4-methyl-5,8-dioxo-4,8a-dihydro-1H-naphthalene-1,4a-dicarboxylate.

Molecular Properties

Compound Name4a-O-methyl 1-O-(5-methyl-2-propan-2-ylcyclohexyl) (1R,4S,4aR,8aR)-4-methyl-5,8-dioxo-4,8a-dihydro-1H-naphthalene-1,4a-dicarboxylate
PubChem CID11761521
Molecular FormulaC24H32O6
Molecular Weight416.51 g/mol
Exact Mass416.22
IUPAC Name4a-O-methyl 1-O-(5-methyl-2-propan-2-ylcyclohexyl) (1R,4S,4aR,8aR)-4-methyl-5,8-dioxo-4,8a-dihydro-1H-naphthalene-1,4a-dicarboxylate
SMILESCOC(=O)[C@@]12C(=O)C=CC(=O)[C@@H]1[C@H](C(=O)OC1CC(C)CCC1C(C)C)C=C[C@@H]2C
InChIInChI=1S/C24H32O6/c1-13(2)16-8-6-14(3)12-19(16)30-22(27)17-9-7-15(4)24(23(28)29-5)20(26)11-10-18(25)21(17)24/h7,9-11,13-17,19,21H,6,8,12H2,1-5H3/t14?,15-,16?,17+,19?,21-,24-/m0/s1
InChIKeyQZCLPJRHSISXDJ-QUIRCYMMSA-N
XLogP3.30
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.51
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (1R,2R,7R,8S)-3,6-dioxotricyclo[6.2.1.02,7]undeca-4,9-diene-2-carboxylate
CID 15351549
(5-methyl-2-propan-2-ylcyclohexyl) (6S)-4-methoxy-6-methyl-2-oxocyclohex-3-ene-1-carboxylate
CID 57089541
1-O-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 4-O-[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] (1R,4S)-cyclohex-2-ene-1,4-dicarboxylate
CID 11868434
3-O-[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 1-O-[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] (1S,2S,3R)-2,4-dimethyl-6-oxocyclohex-4-ene-1,3-dicarboxylate
CID 11887104
cis-2-O-[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] 1-O-[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (1R,2S)-cyclopropane-1,2-dicarboxylate
CID 129460596
bis[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
CID 102075959
cis-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (1R,2S)-2-methyl-4,6-dioxocyclohexane-1-carboxylate
CID 24786679
bis[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] propanedioate
CID 14226058
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-oxocyclopentane-1-carboxylate
CID 11300106
[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] carbonochloridate
CID 13308514
(5-methyl-2-propan-2-ylcyclohexyl) 2-fluoroprop-2-enoate
CID 69329469
(5-methyl-2-propan-2-ylcyclohexyl) 2-(methylamino)-2-oxoacetate
CID 25196073

Frequently Asked Questions

What is the IUPAC name of 4a-O-methyl 1-O-(5-methyl-2-propan-2-ylcyclohexyl) (1R,4S,4aR,8aR)-4-methyl-5,8-dioxo-4,8a-dihydro-1H-naphthalene-1,4a-dicarboxylate?
The IUPAC name of 4a-O-methyl 1-O-(5-methyl-2-propan-2-ylcyclohexyl) (1R,4S,4aR,8aR)-4-methyl-5,8-dioxo-4,8a-dihydro-1H-naphthalene-1,4a-dicarboxylate (CID 11761521) is 4a-O-methyl 1-O-(5-methyl-2-propan-2-ylcyclohexyl) (1R,4S,4aR,8aR)-4-methyl-5,8-dioxo-4,8a-dihydro-1H-naphthalene-1,4a-dicarboxylate.
What is the SMILES notation for 4a-O-methyl 1-O-(5-methyl-2-propan-2-ylcyclohexyl) (1R,4S,4aR,8aR)-4-methyl-5,8-dioxo-4,8a-dihydro-1H-naphthalene-1,4a-dicarboxylate?
The canonical SMILES for 4a-O-methyl 1-O-(5-methyl-2-propan-2-ylcyclohexyl) (1R,4S,4aR,8aR)-4-methyl-5,8-dioxo-4,8a-dihydro-1H-naphthalene-1,4a-dicarboxylate is COC(=O)[C@@]12C(=O)C=CC(=O)[C@@H]1[C@H](C(=O)OC1CC(C)CCC1C(C)C)C=C[C@@H]2C.
What is the InChIKey of 4a-O-methyl 1-O-(5-methyl-2-propan-2-ylcyclohexyl) (1R,4S,4aR,8aR)-4-methyl-5,8-dioxo-4,8a-dihydro-1H-naphthalene-1,4a-dicarboxylate?
The InChIKey is QZCLPJRHSISXDJ-QUIRCYMMSA-N. The full InChI is InChI=1S/C24H32O6/c1-13(2)16-8-6-14(3)12-19(16)30-22(27)17-9-7-15(4)24(23(28)29-5)20(26)11-10-18(25)21(17)24/h7,9-11,13-17,19,21H,6,8,12H2,1-5H3/t14?,15-,16?,17+,19?,21-,24-/m0/s1.
What are the key properties of 4a-O-methyl 1-O-(5-methyl-2-propan-2-ylcyclohexyl) (1R,4S,4aR,8aR)-4-methyl-5,8-dioxo-4,8a-dihydro-1H-naphthalene-1,4a-dicarboxylate?
4a-O-methyl 1-O-(5-methyl-2-propan-2-ylcyclohexyl) (1R,4S,4aR,8aR)-4-methyl-5,8-dioxo-4,8a-dihydro-1H-naphthalene-1,4a-dicarboxylate has a molecular weight of 416.51 g/mol, XLogP of 3.30, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4a-O-methyl 1-O-(5-methyl-2-propan-2-ylcyclohexyl) (1R,4S,4aR,8aR)-4-methyl-5,8-dioxo-4,8a-dihydro-1H-naphthalene-1,4a-dicarboxylate is sourced from PubChem (CID 11761521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).