[(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

C19H30O6 — CID 101372592

IUPAC[(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
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-/m1/s1
InChIKeyADOQZAXCKNFPDP-DQEVTTJGSA-N
MW354.44 g/mol
LogP2.83
Rot. Bonds3

About [(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

[(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 (PubChem CID 101372592) has the molecular formula C19H30O6 and a molecular weight of 354.44 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID101372592
Molecular FormulaC19H30O6
Molecular Weight354.44 g/mol
Exact Mass354.20
IUPAC Name[(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
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-/m1/s1
InChIKeyADOQZAXCKNFPDP-DQEVTTJGSA-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 [(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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 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 [(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?
The InChIKey is ADOQZAXCKNFPDP-DQEVTTJGSA-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-/m1/s1.
What are the key properties of [(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?
[(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 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 [(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 is sourced from PubChem (CID 101372592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).