[10-(1,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-4-carbonyl)oxy-4-tricyclo[4.4.0.03,8]decanyl] 1,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-4-carboxylate

C30H40O8 — CID 583809

IUPAC[10-(1,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-4-carbonyl)oxy-4-tricyclo[4.4.0.03,8]decanyl] 1,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-4-carboxylate
SMILESCC12CCC(C(=O)OC3CC4CC5CC(OC(=O)C67CCC(C)(OC6=O)C7(C)C)C4CC53)(C(=O)O1)C2(C)C
InChIInChI=1S/C30H40O8/c1-25(2)27(5)7-9-29(25,23(33)37-27)21(31)35-19-12-15-11-16-13-20(18(15)14-17(16)19)36-22(32)30-10-8-28(6,26(30,3)4)38-24(30)34/h15-20H,7-14H2,1-6H3
InChIKeyNZYPICOEKOLOCZ-UHFFFAOYSA-N
MW528.64 g/mol
LogP4.12
Rot. Bonds4

About [10-(1,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-4-carbonyl)oxy-4-tricyclo[4.4.0.03,8]decanyl] 1,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-4-carboxylate

[10-(1,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-4-carbonyl)oxy-4-tricyclo[4.4.0.03,8]decanyl] 1,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-4-carboxylate (PubChem CID 583809) has the molecular formula C30H40O8 and a molecular weight of 528.64 g/mol. Its IUPAC name is [10-(1,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-4-carbonyl)oxy-4-tricyclo[4.4.0.03,8]decanyl] 1,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-4-carboxylate.

Molecular Properties

Compound Name[10-(1,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-4-carbonyl)oxy-4-tricyclo[4.4.0.03,8]decanyl] 1,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-4-carboxylate
PubChem CID583809
Molecular FormulaC30H40O8
Molecular Weight528.64 g/mol
Exact Mass528.27
IUPAC Name[10-(1,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-4-carbonyl)oxy-4-tricyclo[4.4.0.03,8]decanyl] 1,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-4-carboxylate
SMILESCC12CCC(C(=O)OC3CC4CC5CC(OC(=O)C67CCC(C)(OC6=O)C7(C)C)C4CC53)(C(=O)O1)C2(C)C
InChIInChI=1S/C30H40O8/c1-25(2)27(5)7-9-29(25,23(33)37-27)21(31)35-19-12-15-11-16-13-20(18(15)14-17(16)19)36-22(32)30-10-8-28(6,26(30,3)4)38-24(30)34/h15-20H,7-14H2,1-6H3
InChIKeyNZYPICOEKOLOCZ-UHFFFAOYSA-N
XLogP4.12
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.64
LogP ≤ 54.12
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 [10-(1,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-4-carbonyl)oxy-4-tricyclo[4.4.0.03,8]decanyl] 1,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-4-carboxylate with MolForge

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Related Compounds

[2-methyl-5-[1-(1,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-4-carbonyl)oxyethyl]cyclohexyl] 1,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-4-carboxylate
CID 22216711
(5,5-dimethyl-3-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl) 2-methylprop-2-enoate
CID 122493559
(1S,4R)-1,4,7,7-tetramethyl-2-oxabicyclo[2.2.1]heptan-3-one
CID 59110969
(3-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl) 1-(2,2-dimethylpropyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 70888779
(12-oxo-11-oxapentacyclo[6.5.1.13,6.02,7.09,13]pentadecan-4-yl) 1-(2,2-dimethylpropyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 70888766
(5,5-dimethyl-3-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl) 2-[di(propan-2-yl)amino]acetate
CID 170264759
(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl) 2-methyladamantane-2-carboxylate
CID 23518161
dimethyl (1S,5R)-5-methyl-7-oxo-6-oxabicyclo[3.2.0]heptane-3,3-dicarboxylate
CID 71730014
(1R,4S)-1,7,7-trimethyl-4-[4-(3-methyl-2-pyridinyl)piperazine-1-carbonyl]-2-oxabicyclo[2.2.1]heptan-3-one
CID 56756848
methyl (3S,3aS,4aR,5aS,6aS)-3-hydroxy-5,5,6a-trimethyl-2-oxo-4,4a,5a,6-tetrahydro-3aH-cyclopropa[f][1]benzofuran-3-carboxylate
CID 10912517
(6-acetyloxy-3,7-dihydroxy-2,3,4,4a,4b,5,6,7,8,8a,9,9a-dodecahydro-1H-fluoren-2-yl) acetate
CID 23158088
methyl 3-(trifluoromethyl)bicyclo[3.1.0]hexane-3-carboxylate
CID 175669281

Frequently Asked Questions

What is the IUPAC name of [10-(1,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-4-carbonyl)oxy-4-tricyclo[4.4.0.03,8]decanyl] 1,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-4-carboxylate?
The IUPAC name of [10-(1,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-4-carbonyl)oxy-4-tricyclo[4.4.0.03,8]decanyl] 1,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-4-carboxylate (CID 583809) is [10-(1,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-4-carbonyl)oxy-4-tricyclo[4.4.0.03,8]decanyl] 1,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-4-carboxylate.
What is the SMILES notation for [10-(1,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-4-carbonyl)oxy-4-tricyclo[4.4.0.03,8]decanyl] 1,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-4-carboxylate?
The canonical SMILES for [10-(1,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-4-carbonyl)oxy-4-tricyclo[4.4.0.03,8]decanyl] 1,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-4-carboxylate is CC12CCC(C(=O)OC3CC4CC5CC(OC(=O)C67CCC(C)(OC6=O)C7(C)C)C4CC53)(C(=O)O1)C2(C)C.
What is the InChIKey of [10-(1,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-4-carbonyl)oxy-4-tricyclo[4.4.0.03,8]decanyl] 1,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-4-carboxylate?
The InChIKey is NZYPICOEKOLOCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40O8/c1-25(2)27(5)7-9-29(25,23(33)37-27)21(31)35-19-12-15-11-16-13-20(18(15)14-17(16)19)36-22(32)30-10-8-28(6,26(30,3)4)38-24(30)34/h15-20H,7-14H2,1-6H3.
What are the key properties of [10-(1,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-4-carbonyl)oxy-4-tricyclo[4.4.0.03,8]decanyl] 1,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-4-carboxylate?
[10-(1,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-4-carbonyl)oxy-4-tricyclo[4.4.0.03,8]decanyl] 1,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-4-carboxylate has a molecular weight of 528.64 g/mol, XLogP of 4.12, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [10-(1,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-4-carbonyl)oxy-4-tricyclo[4.4.0.03,8]decanyl] 1,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-4-carboxylate is sourced from PubChem (CID 583809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).