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

C25H36O10 — CID 10435924

IUPAC[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[2-(4-prop-1-en-2-ylcyclohexen-1-yl)ethoxy]oxan-2-yl]methyl acetate
SMILESC=C(C)C1CC=C(CCO[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/C25H36O10/c1-14(2)20-9-7-19(8-10-20)11-12-30-25-24(34-18(6)29)23(33-17(5)28)22(32-16(4)27)21(35-25)13-31-15(3)26/h7,20-25H,1,8-13H2,2-6H3/t20?,21-,22-,23+,24-,25-/m1/s1
InChIKeyVJWOVGHIKLMRQP-SRJJTFDTSA-N
MW496.55 g/mol
LogP2.78
Rot. Bonds10

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

[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[2-(4-prop-1-en-2-ylcyclohexen-1-yl)ethoxy]oxan-2-yl]methyl acetate (PubChem CID 10435924) has the molecular formula C25H36O10 and a molecular weight of 496.55 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[2-(4-prop-1-en-2-ylcyclohexen-1-yl)ethoxy]oxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[2-(4-prop-1-en-2-ylcyclohexen-1-yl)ethoxy]oxan-2-yl]methyl acetate
PubChem CID10435924
Molecular FormulaC25H36O10
Molecular Weight496.55 g/mol
Exact Mass496.23
IUPAC Name[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[2-(4-prop-1-en-2-ylcyclohexen-1-yl)ethoxy]oxan-2-yl]methyl acetate
SMILESC=C(C)C1CC=C(CCO[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/C25H36O10/c1-14(2)20-9-7-19(8-10-20)11-12-30-25-24(34-18(6)29)23(33-17(5)28)22(32-16(4)27)21(35-25)13-31-15(3)26/h7,20-25H,1,8-13H2,2-6H3/t20?,21-,22-,23+,24-,25-/m1/s1
InChIKeyVJWOVGHIKLMRQP-SRJJTFDTSA-N
XLogP2.78
TPSA123.66 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.55
LogP ≤ 52.78
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'}

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Related Compounds

[(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
beta-D-Glucopyranoside, 1-methyl-1-(4-methyl-3-cyclohexen-1-yl)ethyl, tetraacetate
CID 3069346
[(2S)-1-[8-(2-octylcyclopropyl)octanoyloxy]-3-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypropan-2-yl] (Z)-octadec-9-enoate
CID 127025836
[(3R,4S,5R,6S)-6-[2-[(2R,4aR,8S)-4a,8-dimethyl-3,4,5,6,7,8-hexahydro-2H-naphthalen-2-yl]propan-2-yloxy]-4,5-diacetyloxyoxan-3-yl] acetate
CID 162816910
[(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
[(6E,10R,11S,14R,15R,18E)-10,15-dihydroxy-2,6,10,15,19,23-hexamethyl-14-[(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetracosa-2,6,18,22-tetraen-11-yl] acetate
CID 162905959
[(6E,10S,11S,14S,15R,18E)-2,10,15-trihydroxy-2,6,10,15,19,23-hexamethyl-14-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetracosa-6,18,22-trien-11-yl] acetate
CID 162994090
[(2R,3S,4S,5R,6S)-4,5-diacetyloxy-2-methyl-6-[(2S)-2-[(1S)-4-methylcyclohex-3-en-1-yl]-5-oxopentan-2-yl]oxyoxan-3-yl] acetate
CID 163030683
[(2R,3S,4S,5R,6S)-4,5-diacetyloxy-2-methyl-6-[(2S)-6-methyl-2-[(1S)-4-methylcyclohex-3-en-1-yl]hept-5-en-2-yl]oxyoxan-3-yl] acetate
CID 163090510
14-Acetoxy-15-hydroxyirpexan
CID 10394820
alpha-terpineyl beta-D-glucopyranoside, TFA
CID 526745
14-Acetoxy-22,23-dihydro-15,23-dihydroxyirpexan
CID 10794834

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[2-(4-prop-1-en-2-ylcyclohexen-1-yl)ethoxy]oxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[2-(4-prop-1-en-2-ylcyclohexen-1-yl)ethoxy]oxan-2-yl]methyl acetate (CID 10435924) is [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[2-(4-prop-1-en-2-ylcyclohexen-1-yl)ethoxy]oxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[2-(4-prop-1-en-2-ylcyclohexen-1-yl)ethoxy]oxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[2-(4-prop-1-en-2-ylcyclohexen-1-yl)ethoxy]oxan-2-yl]methyl acetate is C=C(C)C1CC=C(CCO[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,6R)-3,4,5-triacetyloxy-6-[2-(4-prop-1-en-2-ylcyclohexen-1-yl)ethoxy]oxan-2-yl]methyl acetate?
The InChIKey is VJWOVGHIKLMRQP-SRJJTFDTSA-N. The full InChI is InChI=1S/C25H36O10/c1-14(2)20-9-7-19(8-10-20)11-12-30-25-24(34-18(6)29)23(33-17(5)28)22(32-16(4)27)21(35-25)13-31-15(3)26/h7,20-25H,1,8-13H2,2-6H3/t20?,21-,22-,23+,24-,25-/m1/s1.
What are the key properties of [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[2-(4-prop-1-en-2-ylcyclohexen-1-yl)ethoxy]oxan-2-yl]methyl acetate?
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[2-(4-prop-1-en-2-ylcyclohexen-1-yl)ethoxy]oxan-2-yl]methyl acetate has a molecular weight of 496.55 g/mol, XLogP of 2.78, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[2-(4-prop-1-en-2-ylcyclohexen-1-yl)ethoxy]oxan-2-yl]methyl acetate is sourced from PubChem (CID 10435924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).