[(2R,3R,4S,5R,6S)-3,4,5,6-tetraacetyloxyoxan-2-yl]methyl (4S)-4-(2-hydroxypropan-2-yl)cyclohexene-1-carboxylate

C24H34O12 — CID 163189447

IUPAC[(2R,3R,4S,5R,6S)-3,4,5,6-tetraacetyloxyoxan-2-yl]methyl (4S)-4-(2-hydroxypropan-2-yl)cyclohexene-1-carboxylate
SMILESCC(=O)O[C@@H]1O[C@H](COC(=O)C2=CC[C@@H](C(C)(C)O)CC2)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C24H34O12/c1-12(25)32-19-18(11-31-22(29)16-7-9-17(10-8-16)24(5,6)30)36-23(35-15(4)28)21(34-14(3)27)20(19)33-13(2)26/h7,17-21,23,30H,8-11H2,1-6H3/t17-,18-,19-,20+,21-,23-/m1/s1
InChIKeyWLIXTHJBODXZHY-IJOIENHYSA-N
MW514.52 g/mol
LogP1.11
Rot. Bonds8

About [(2R,3R,4S,5R,6S)-3,4,5,6-tetraacetyloxyoxan-2-yl]methyl (4S)-4-(2-hydroxypropan-2-yl)cyclohexene-1-carboxylate

[(2R,3R,4S,5R,6S)-3,4,5,6-tetraacetyloxyoxan-2-yl]methyl (4S)-4-(2-hydroxypropan-2-yl)cyclohexene-1-carboxylate (PubChem CID 163189447) has the molecular formula C24H34O12 and a molecular weight of 514.52 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6S)-3,4,5,6-tetraacetyloxyoxan-2-yl]methyl (4S)-4-(2-hydroxypropan-2-yl)cyclohexene-1-carboxylate.

Molecular Properties

Compound Name[(2R,3R,4S,5R,6S)-3,4,5,6-tetraacetyloxyoxan-2-yl]methyl (4S)-4-(2-hydroxypropan-2-yl)cyclohexene-1-carboxylate
PubChem CID163189447
Molecular FormulaC24H34O12
Molecular Weight514.52 g/mol
Exact Mass514.21
IUPAC Name[(2R,3R,4S,5R,6S)-3,4,5,6-tetraacetyloxyoxan-2-yl]methyl (4S)-4-(2-hydroxypropan-2-yl)cyclohexene-1-carboxylate
SMILESCC(=O)O[C@@H]1O[C@H](COC(=O)C2=CC[C@@H](C(C)(C)O)CC2)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C24H34O12/c1-12(25)32-19-18(11-31-22(29)16-7-9-17(10-8-16)24(5,6)30)36-23(35-15(4)28)21(34-14(3)27)20(19)33-13(2)26/h7,17-21,23,30H,8-11H2,1-6H3/t17-,18-,19-,20+,21-,23-/m1/s1
InChIKeyWLIXTHJBODXZHY-IJOIENHYSA-N
XLogP1.11
TPSA160.96 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.52
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R,6S)-3,4,5,6-tetraacetyloxyoxan-2-yl]methyl (4S)-4-(2-hydroxypropan-2-yl)cyclohexene-1-carboxylate?
The IUPAC name of [(2R,3R,4S,5R,6S)-3,4,5,6-tetraacetyloxyoxan-2-yl]methyl (4S)-4-(2-hydroxypropan-2-yl)cyclohexene-1-carboxylate (CID 163189447) is [(2R,3R,4S,5R,6S)-3,4,5,6-tetraacetyloxyoxan-2-yl]methyl (4S)-4-(2-hydroxypropan-2-yl)cyclohexene-1-carboxylate.
What is the SMILES notation for [(2R,3R,4S,5R,6S)-3,4,5,6-tetraacetyloxyoxan-2-yl]methyl (4S)-4-(2-hydroxypropan-2-yl)cyclohexene-1-carboxylate?
The canonical SMILES for [(2R,3R,4S,5R,6S)-3,4,5,6-tetraacetyloxyoxan-2-yl]methyl (4S)-4-(2-hydroxypropan-2-yl)cyclohexene-1-carboxylate is CC(=O)O[C@@H]1O[C@H](COC(=O)C2=CC[C@@H](C(C)(C)O)CC2)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O.
What is the InChIKey of [(2R,3R,4S,5R,6S)-3,4,5,6-tetraacetyloxyoxan-2-yl]methyl (4S)-4-(2-hydroxypropan-2-yl)cyclohexene-1-carboxylate?
The InChIKey is WLIXTHJBODXZHY-IJOIENHYSA-N. The full InChI is InChI=1S/C24H34O12/c1-12(25)32-19-18(11-31-22(29)16-7-9-17(10-8-16)24(5,6)30)36-23(35-15(4)28)21(34-14(3)27)20(19)33-13(2)26/h7,17-21,23,30H,8-11H2,1-6H3/t17-,18-,19-,20+,21-,23-/m1/s1.
What are the key properties of [(2R,3R,4S,5R,6S)-3,4,5,6-tetraacetyloxyoxan-2-yl]methyl (4S)-4-(2-hydroxypropan-2-yl)cyclohexene-1-carboxylate?
[(2R,3R,4S,5R,6S)-3,4,5,6-tetraacetyloxyoxan-2-yl]methyl (4S)-4-(2-hydroxypropan-2-yl)cyclohexene-1-carboxylate has a molecular weight of 514.52 g/mol, XLogP of 1.11, 8 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5R,6S)-3,4,5,6-tetraacetyloxyoxan-2-yl]methyl (4S)-4-(2-hydroxypropan-2-yl)cyclohexene-1-carboxylate is sourced from PubChem (CID 163189447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).