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

C24H34O10 — CID 10005460

IUPAC[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methoxy]oxan-2-yl]methyl acetate
SMILESC=C(C)[C@@H]1CC=C(CO[C@H]2O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)CC1
InChIInChI=1S/C24H34O10/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/h7,19-24H,1,8-12H2,2-6H3/t19-,20-,21-,22+,23-,24+/m1/s1
InChIKeyOIIPBFKVMKTNEZ-YWIRWFRESA-N
MW482.53 g/mol
LogP2.39
Rot. Bonds9

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

[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methoxy]oxan-2-yl]methyl acetate (PubChem CID 10005460) has the molecular formula C24H34O10 and a molecular weight of 482.53 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[[(4S)-4-prop-1-en-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-prop-1-en-2-ylcyclohexen-1-yl]methoxy]oxan-2-yl]methyl acetate
PubChem CID10005460
Molecular FormulaC24H34O10
Molecular Weight482.53 g/mol
Exact Mass482.22
IUPAC Name[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methoxy]oxan-2-yl]methyl acetate
SMILESC=C(C)[C@@H]1CC=C(CO[C@H]2O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)CC1
InChIInChI=1S/C24H34O10/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/h7,19-24H,1,8-12H2,2-6H3/t19-,20-,21-,22+,23-,24+/m1/s1
InChIKeyOIIPBFKVMKTNEZ-YWIRWFRESA-N
XLogP2.39
TPSA123.66 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.53
LogP ≤ 52.39
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-prop-1-en-2-ylcyclohexen-1-yl]methoxy]oxan-2-yl]methyl acetate with MolForge

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Related Compounds

2-(Hydroxymethyl)-6-[(4-prop-1-en-2-ylcyclohexen-1-yl)methoxy]oxane-3,4,5-triol
CID 73745655
[(2R,3R,4S,5R,6S)-6-[[(1R,5R,7aR)-5-(2,2-dimethylpropanoyloxy)-7-(2,2-dimethylpropanoyloxymethyl)-3-oxo-5,7a-dihydro-1H-cyclopenta[c]pyran-1-yl]oxy]-3,4,5-tris(2,2-dimethylpropanoyloxy)oxan-2-yl]methyl 2,2-dimethylpropanoate
CID 46702677
[(2R,3R,4S,5R,6S)-6-[[(1R,5R,7aR)-5-(2,2-dimethylpropanoyloxy)-7-methyl-3-oxo-5,7a-dihydro-1H-cyclopenta[c]pyran-1-yl]oxy]-3,4,5-tris(2,2-dimethylpropanoyloxy)oxan-2-yl]methyl 2,2-dimethylpropanoate
CID 46702678
[(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
[(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
Perilloside A
CID 3086657
(4S,6R)-p-Mentha-1,8-diene-6,7-diol 7-glucoside
CID 85382765
Cosmosporaside C, (rel)-
CID 56658115
Cosmosporaside C
CID 139587267
[(2R,3R,4R,5R,6S)-3,4,5-triacetyloxy-6-[(1S,6S)-6-hydroxy-6-methyl-3-propan-2-ylcyclohex-2-en-1-yl]oxyoxan-2-yl]methyl acetate
CID 162866025
[(1S,4aR)-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6-tetrahydrocyclopenta[c]pyran-7-yl]methyl acetate
CID 162900269

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[[(4S)-4-prop-1-en-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-prop-1-en-2-ylcyclohexen-1-yl]methoxy]oxan-2-yl]methyl acetate (CID 10005460) is [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[[(4S)-4-prop-1-en-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-prop-1-en-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-prop-1-en-2-ylcyclohexen-1-yl]methoxy]oxan-2-yl]methyl acetate is C=C(C)[C@@H]1CC=C(CO[C@H]2O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)CC1.
What is the InChIKey of [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methoxy]oxan-2-yl]methyl acetate?
The InChIKey is OIIPBFKVMKTNEZ-YWIRWFRESA-N. The full InChI is InChI=1S/C24H34O10/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/h7,19-24H,1,8-12H2,2-6H3/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-prop-1-en-2-ylcyclohexen-1-yl]methoxy]oxan-2-yl]methyl acetate?
[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methoxy]oxan-2-yl]methyl acetate has a molecular weight of 482.53 g/mol, XLogP of 2.39, 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-prop-1-en-2-ylcyclohexen-1-yl]methoxy]oxan-2-yl]methyl acetate is sourced from PubChem (CID 10005460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).