[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[[(4S)-4-propan-2-ylcyclohexen-1-yl]methoxy]oxan-2-yl]methyl acetate

C24H36O10 — CID 10323071

IUPAC[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[[(4S)-4-propan-2-ylcyclohexen-1-yl]methoxy]oxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@H](OCC2=CC[C@@H](C(C)C)CC2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C24H36O10/c1-13(2)19-9-7-18(8-10-19)11-30-24-23(33-17(6)28)22(32-16(5)27)21(31-15(4)26)20(34-24)12-29-14(3)25/h7,13,19-24H,8-12H2,1-6H3/t19-,20-,21-,22+,23-,24+/m1/s1
InChIKeyUWGHODWDDPFUNL-YWIRWFRESA-N
MW484.54 g/mol
LogP2.47
Rot. Bonds9

About [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[[(4S)-4-propan-2-ylcyclohexen-1-yl]methoxy]oxan-2-yl]methyl acetate

[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[[(4S)-4-propan-2-ylcyclohexen-1-yl]methoxy]oxan-2-yl]methyl acetate (PubChem CID 10323071) has the molecular formula C24H36O10 and a molecular weight of 484.54 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[[(4S)-4-propan-2-ylcyclohexen-1-yl]methoxy]oxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[[(4S)-4-propan-2-ylcyclohexen-1-yl]methoxy]oxan-2-yl]methyl acetate
PubChem CID10323071
Molecular FormulaC24H36O10
Molecular Weight484.54 g/mol
Exact Mass484.23
IUPAC Name[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[[(4S)-4-propan-2-ylcyclohexen-1-yl]methoxy]oxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@H](OCC2=CC[C@@H](C(C)C)CC2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C24H36O10/c1-13(2)19-9-7-18(8-10-19)11-30-24-23(33-17(6)28)22(32-16(5)27)21(31-15(4)26)20(34-24)12-29-14(3)25/h7,13,19-24H,8-12H2,1-6H3/t19-,20-,21-,22+,23-,24+/m1/s1
InChIKeyUWGHODWDDPFUNL-YWIRWFRESA-N
XLogP2.47
TPSA123.66 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.54
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[[(4S)-4-propan-2-ylcyclohexen-1-yl]methoxy]oxan-2-yl]methyl acetate with MolForge

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Launch Full Analysis

Related Compounds

Zahavin A
CID 21585434
Venuloside A
CID 122180069
[(E,4S)-5-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methyl-4-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypent-2-enyl] 3-methylbutanoate
CID 155567830
[(2R,3S,4S,5R,6S)-3,5-dihydroxy-2-methyl-6-[(2S)-6-methyl-2-[(1S)-4-methylcyclohex-3-en-1-yl]hept-5-en-2-yl]oxyoxan-4-yl] 3-methylbut-2-enoate
CID 57380393
[(2R,3R,4S,5R,6S)-6-[[(1R,7aR)-7-ethyl-3-oxo-5,7a-dihydro-1H-cyclopenta[c]pyran-1-yl]oxy]-4,5-bis(2,2-dimethylpropanoyloxy)-2-ethyloxan-3-yl] 2,2-dimethylpropanoate
CID 46907546
(1R,2S)-1-((1R,4aS,11aR)-1-acetoxy-7-methyl-11-methylene-1,4a,5,6,9,10,11,11a-octahydrocyclonona[c]pyran-4-yl)-4-methylpent-3-ene-1,2-diyl diacetate
CID 54585298
Distyloside B
CID 54587751
[(2R,3R,4S,5R,6S)-6-[[(1S,4aR,5S,7aS)-5-acetyloxy-7-(acetyloxymethyl)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-1-yl]oxy]-3,4,5-triacetyloxyoxan-2-yl]methyl acetate
CID 10257978
[(2R,3R,4R,5R,6S)-3,4-diacetyloxy-5-hydroxy-6-[2-[(1S)-4-methylcyclohex-3-en-1-yl]propan-2-yloxy]oxan-2-yl]methyl acetate
CID 16099574
[(1R,2R,3E,7Z,9R)-6-acetyloxy-2-methoxy-9-(2-methoxyethoxymethoxy)-11,14,14-trimethyl-5-bicyclo[8.3.1]tetradeca-3,7,10-trienyl] acetate
CID 53325051
(1R,2S)-1-((1R,4aS,8S,11aR)-1-acetoxy-8-hydroperoxy-7,11-dimethylene-1,4a,5,6,7,8,9,10,11,11a-decahydrocyclonona[c]pyran-4-yl)-4-methylpent-3-ene-1,2-diyl diacetate
CID 54585299
Cosmosporaside C, (rel)-
CID 56658115

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[[(4S)-4-propan-2-ylcyclohexen-1-yl]methoxy]oxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[[(4S)-4-propan-2-ylcyclohexen-1-yl]methoxy]oxan-2-yl]methyl acetate (CID 10323071) is [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[[(4S)-4-propan-2-ylcyclohexen-1-yl]methoxy]oxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[[(4S)-4-propan-2-ylcyclohexen-1-yl]methoxy]oxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[[(4S)-4-propan-2-ylcyclohexen-1-yl]methoxy]oxan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@H](OCC2=CC[C@@H](C(C)C)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-triacetyloxy-6-[[(4S)-4-propan-2-ylcyclohexen-1-yl]methoxy]oxan-2-yl]methyl acetate?
The InChIKey is UWGHODWDDPFUNL-YWIRWFRESA-N. The full InChI is InChI=1S/C24H36O10/c1-13(2)19-9-7-18(8-10-19)11-30-24-23(33-17(6)28)22(32-16(5)27)21(31-15(4)26)20(34-24)12-29-14(3)25/h7,13,19-24H,8-12H2,1-6H3/t19-,20-,21-,22+,23-,24+/m1/s1.
What are the key properties of [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[[(4S)-4-propan-2-ylcyclohexen-1-yl]methoxy]oxan-2-yl]methyl acetate?
[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[[(4S)-4-propan-2-ylcyclohexen-1-yl]methoxy]oxan-2-yl]methyl acetate has a molecular weight of 484.54 g/mol, XLogP of 2.47, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[[(4S)-4-propan-2-ylcyclohexen-1-yl]methoxy]oxan-2-yl]methyl acetate is sourced from PubChem (CID 10323071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).