[(2S,4S)-2-tert-butyl-4-methyl-1,3-dioxolan-4-yl]methyl (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate

C19H30O6 — CID 101372591

IUPAC[(2S,4S)-2-tert-butyl-4-methyl-1,3-dioxolan-4-yl]methyl (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate
SMILESCC(C)(C)[C@H]1OC[C@@](C)(COC(=O)[C@@]23CC[C@@](C)(C(=O)O2)C3(C)C)O1
InChIInChI=1S/C19H30O6/c1-15(2,3)14-23-11-17(6,25-14)10-22-13(21)19-9-8-18(7,12(20)24-19)16(19,4)5/h14H,8-11H2,1-7H3/t14-,17+,18-,19+/m0/s1
InChIKeyADOQZAXCKNFPDP-KLIQENQMSA-N
MW354.44 g/mol
LogP2.83
Rot. Bonds3

About [(2S,4S)-2-tert-butyl-4-methyl-1,3-dioxolan-4-yl]methyl (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate

[(2S,4S)-2-tert-butyl-4-methyl-1,3-dioxolan-4-yl]methyl (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate (PubChem CID 101372591) has the molecular formula C19H30O6 and a molecular weight of 354.44 g/mol. Its IUPAC name is [(2S,4S)-2-tert-butyl-4-methyl-1,3-dioxolan-4-yl]methyl (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate.

Molecular Properties

Compound Name[(2S,4S)-2-tert-butyl-4-methyl-1,3-dioxolan-4-yl]methyl (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate
PubChem CID101372591
Molecular FormulaC19H30O6
Molecular Weight354.44 g/mol
Exact Mass354.20
IUPAC Name[(2S,4S)-2-tert-butyl-4-methyl-1,3-dioxolan-4-yl]methyl (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate
SMILESCC(C)(C)[C@H]1OC[C@@](C)(COC(=O)[C@@]23CC[C@@](C)(C(=O)O2)C3(C)C)O1
InChIInChI=1S/C19H30O6/c1-15(2,3)14-23-11-17(6,25-14)10-22-13(21)19-9-8-18(7,12(20)24-19)16(19,4)5/h14H,8-11H2,1-7H3/t14-,17+,18-,19+/m0/s1
InChIKeyADOQZAXCKNFPDP-KLIQENQMSA-N
XLogP2.83
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.44
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [(2S,4S)-2-tert-butyl-4-methyl-1,3-dioxolan-4-yl]methyl (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

Cyclohexyl 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate
CID 6473162
Methyl 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate
CID 558180
Fluoroester
CID 139104530
(2-Fluoro-3,3-dimethylbutyl) 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate
CID 118048074
(2,2-Difluoro-3,3-dimethylbutyl) 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate
CID 118048075
(4,7,7-Trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl) 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate
CID 91019573
[(3S)-1-methoxy-1,5-dioxohexan-3-yl] (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate
CID 101171172
[(2R,4S)-2-tert-butyl-4-methyl-1,3-dioxolan-4-yl]methyl (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate
CID 101372592
[(2S,3R,4S)-4-[(1R,2R)-2-iodocyclopropyl]-3-(methoxymethoxy)-2-methylpentyl] (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate
CID 139039721
3-([(4,7,7-Trimethyl-3-oxo-2-oxabicyclo[2.2.1]hept-1-yl)carbonyl]oxy)butyl 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate
CID 544272
2-Oxabicyclo[2.2.1]heptane-1-carboxylic acid, 2-ethoxycarbonyl-3-oxo-4,7,7-trimethylbutyl ester
CID 558145
4,7,7-Trimethyl-3-oxo-2-oxa-bicyclo[2.2.1]heptane-1-carboxylic acid, methoxycarbonylmethyl ester
CID 558184

Frequently Asked Questions

What is the IUPAC name of [(2S,4S)-2-tert-butyl-4-methyl-1,3-dioxolan-4-yl]methyl (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate?
The IUPAC name of [(2S,4S)-2-tert-butyl-4-methyl-1,3-dioxolan-4-yl]methyl (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate (CID 101372591) is [(2S,4S)-2-tert-butyl-4-methyl-1,3-dioxolan-4-yl]methyl (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate.
What is the SMILES notation for [(2S,4S)-2-tert-butyl-4-methyl-1,3-dioxolan-4-yl]methyl (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate?
The canonical SMILES for [(2S,4S)-2-tert-butyl-4-methyl-1,3-dioxolan-4-yl]methyl (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate is CC(C)(C)[C@H]1OC[C@@](C)(COC(=O)[C@@]23CC[C@@](C)(C(=O)O2)C3(C)C)O1.
What is the InChIKey of [(2S,4S)-2-tert-butyl-4-methyl-1,3-dioxolan-4-yl]methyl (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate?
The InChIKey is ADOQZAXCKNFPDP-KLIQENQMSA-N. The full InChI is InChI=1S/C19H30O6/c1-15(2,3)14-23-11-17(6,25-14)10-22-13(21)19-9-8-18(7,12(20)24-19)16(19,4)5/h14H,8-11H2,1-7H3/t14-,17+,18-,19+/m0/s1.
What are the key properties of [(2S,4S)-2-tert-butyl-4-methyl-1,3-dioxolan-4-yl]methyl (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate?
[(2S,4S)-2-tert-butyl-4-methyl-1,3-dioxolan-4-yl]methyl (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate has a molecular weight of 354.44 g/mol, XLogP of 2.83, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4S)-2-tert-butyl-4-methyl-1,3-dioxolan-4-yl]methyl (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate is sourced from PubChem (CID 101372591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).