(5-methyl-2-propan-2-ylcyclohexyl) (1S,2S,6S,7S)-4,4-dimethyl-9-oxo-3,5,10-trioxatricyclo[5.2.1.02,6]decane-8-carboxylate

C20H30O6 — CID 134872467

IUPAC(5-methyl-2-propan-2-ylcyclohexyl) (1S,2S,6S,7S)-4,4-dimethyl-9-oxo-3,5,10-trioxatricyclo[5.2.1.02,6]decane-8-carboxylate
SMILESCC1CCC(C(C)C)C(OC(=O)C2C(=O)[C@H]3O[C@@H]2[C@@H]2OC(C)(C)O[C@@H]23)C1
InChIInChI=1S/C20H30O6/c1-9(2)11-7-6-10(3)8-12(11)23-19(22)13-14(21)16-18-17(15(13)24-16)25-20(4,5)26-18/h9-13,15-18H,6-8H2,1-5H3/t10?,11?,12?,13?,15-,16+,17-,18+/m0/s1
InChIKeyPRWLRPJDNWRQNS-JPBIDNQLSA-N
MW366.45 g/mol
LogP2.48
Rot. Bonds3

About (5-methyl-2-propan-2-ylcyclohexyl) (1S,2S,6S,7S)-4,4-dimethyl-9-oxo-3,5,10-trioxatricyclo[5.2.1.02,6]decane-8-carboxylate

(5-methyl-2-propan-2-ylcyclohexyl) (1S,2S,6S,7S)-4,4-dimethyl-9-oxo-3,5,10-trioxatricyclo[5.2.1.02,6]decane-8-carboxylate (PubChem CID 134872467) has the molecular formula C20H30O6 and a molecular weight of 366.45 g/mol. Its IUPAC name is (5-methyl-2-propan-2-ylcyclohexyl) (1S,2S,6S,7S)-4,4-dimethyl-9-oxo-3,5,10-trioxatricyclo[5.2.1.02,6]decane-8-carboxylate.

Molecular Properties

Compound Name(5-methyl-2-propan-2-ylcyclohexyl) (1S,2S,6S,7S)-4,4-dimethyl-9-oxo-3,5,10-trioxatricyclo[5.2.1.02,6]decane-8-carboxylate
PubChem CID134872467
Molecular FormulaC20H30O6
Molecular Weight366.45 g/mol
Exact Mass366.20
IUPAC Name(5-methyl-2-propan-2-ylcyclohexyl) (1S,2S,6S,7S)-4,4-dimethyl-9-oxo-3,5,10-trioxatricyclo[5.2.1.02,6]decane-8-carboxylate
SMILESCC1CCC(C(C)C)C(OC(=O)C2C(=O)[C@H]3O[C@@H]2[C@@H]2OC(C)(C)O[C@@H]23)C1
InChIInChI=1S/C20H30O6/c1-9(2)11-7-6-10(3)8-12(11)23-19(22)13-14(21)16-18-17(15(13)24-16)25-20(4,5)26-18/h9-13,15-18H,6-8H2,1-5H3/t10?,11?,12?,13?,15-,16+,17-,18+/m0/s1
InChIKeyPRWLRPJDNWRQNS-JPBIDNQLSA-N
XLogP2.48
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.45
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (5-methyl-2-propan-2-ylcyclohexyl) (1S,2S,6S,7S)-4,4-dimethyl-9-oxo-3,5,10-trioxatricyclo[5.2.1.02,6]decane-8-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5-methyl-2-propan-2-ylcyclohexyl) (1S,2S,6S,7S)-4,4-dimethyl-9-oxo-3,5,10-trioxatricyclo[5.2.1.02,6]decane-8-carboxylate?
The IUPAC name of (5-methyl-2-propan-2-ylcyclohexyl) (1S,2S,6S,7S)-4,4-dimethyl-9-oxo-3,5,10-trioxatricyclo[5.2.1.02,6]decane-8-carboxylate (CID 134872467) is (5-methyl-2-propan-2-ylcyclohexyl) (1S,2S,6S,7S)-4,4-dimethyl-9-oxo-3,5,10-trioxatricyclo[5.2.1.02,6]decane-8-carboxylate.
What is the SMILES notation for (5-methyl-2-propan-2-ylcyclohexyl) (1S,2S,6S,7S)-4,4-dimethyl-9-oxo-3,5,10-trioxatricyclo[5.2.1.02,6]decane-8-carboxylate?
The canonical SMILES for (5-methyl-2-propan-2-ylcyclohexyl) (1S,2S,6S,7S)-4,4-dimethyl-9-oxo-3,5,10-trioxatricyclo[5.2.1.02,6]decane-8-carboxylate is CC1CCC(C(C)C)C(OC(=O)C2C(=O)[C@H]3O[C@@H]2[C@@H]2OC(C)(C)O[C@@H]23)C1.
What is the InChIKey of (5-methyl-2-propan-2-ylcyclohexyl) (1S,2S,6S,7S)-4,4-dimethyl-9-oxo-3,5,10-trioxatricyclo[5.2.1.02,6]decane-8-carboxylate?
The InChIKey is PRWLRPJDNWRQNS-JPBIDNQLSA-N. The full InChI is InChI=1S/C20H30O6/c1-9(2)11-7-6-10(3)8-12(11)23-19(22)13-14(21)16-18-17(15(13)24-16)25-20(4,5)26-18/h9-13,15-18H,6-8H2,1-5H3/t10?,11?,12?,13?,15-,16+,17-,18+/m0/s1.
What are the key properties of (5-methyl-2-propan-2-ylcyclohexyl) (1S,2S,6S,7S)-4,4-dimethyl-9-oxo-3,5,10-trioxatricyclo[5.2.1.02,6]decane-8-carboxylate?
(5-methyl-2-propan-2-ylcyclohexyl) (1S,2S,6S,7S)-4,4-dimethyl-9-oxo-3,5,10-trioxatricyclo[5.2.1.02,6]decane-8-carboxylate has a molecular weight of 366.45 g/mol, XLogP of 2.48, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methyl-2-propan-2-ylcyclohexyl) (1S,2S,6S,7S)-4,4-dimethyl-9-oxo-3,5,10-trioxatricyclo[5.2.1.02,6]decane-8-carboxylate is sourced from PubChem (CID 134872467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).