[(3R,4S,6R)-3,5-diacetyloxy-6-[(3R,4S,6S)-5-acetyloxy-2-ethyl-4,6-dimethyloxan-3-yl]oxy-4-methyloxan-2-yl]methyl acetate

C24H38O11 — CID 129192316

IUPAC[(3R,4S,6R)-3,5-diacetyloxy-6-[(3R,4S,6S)-5-acetyloxy-2-ethyl-4,6-dimethyloxan-3-yl]oxy-4-methyloxan-2-yl]methyl acetate
SMILESCCC1O[C@@H](C)C(OC(C)=O)[C@@H](C)[C@H]1O[C@@H]1OC(COC(C)=O)[C@H](OC(C)=O)[C@H](C)C1OC(C)=O
InChIInChI=1S/C24H38O11/c1-9-18-21(11(2)20(13(4)30-18)31-15(6)26)35-24-23(33-17(8)28)12(3)22(32-16(7)27)19(34-24)10-29-14(5)25/h11-13,18-24H,9-10H2,1-8H3/t11-,12+,13+,18?,19?,20?,21-,22-,23?,24+/m1/s1
InChIKeyAGCMNDRTQPRHHQ-QMANZMNKSA-N
MW502.56 g/mol
LogP1.92
Rot. Bonds8

About [(3R,4S,6R)-3,5-diacetyloxy-6-[(3R,4S,6S)-5-acetyloxy-2-ethyl-4,6-dimethyloxan-3-yl]oxy-4-methyloxan-2-yl]methyl acetate

[(3R,4S,6R)-3,5-diacetyloxy-6-[(3R,4S,6S)-5-acetyloxy-2-ethyl-4,6-dimethyloxan-3-yl]oxy-4-methyloxan-2-yl]methyl acetate (PubChem CID 129192316) has the molecular formula C24H38O11 and a molecular weight of 502.56 g/mol. Its IUPAC name is [(3R,4S,6R)-3,5-diacetyloxy-6-[(3R,4S,6S)-5-acetyloxy-2-ethyl-4,6-dimethyloxan-3-yl]oxy-4-methyloxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(3R,4S,6R)-3,5-diacetyloxy-6-[(3R,4S,6S)-5-acetyloxy-2-ethyl-4,6-dimethyloxan-3-yl]oxy-4-methyloxan-2-yl]methyl acetate
PubChem CID129192316
Molecular FormulaC24H38O11
Molecular Weight502.56 g/mol
Exact Mass502.24
IUPAC Name[(3R,4S,6R)-3,5-diacetyloxy-6-[(3R,4S,6S)-5-acetyloxy-2-ethyl-4,6-dimethyloxan-3-yl]oxy-4-methyloxan-2-yl]methyl acetate
SMILESCCC1O[C@@H](C)C(OC(C)=O)[C@@H](C)[C@H]1O[C@@H]1OC(COC(C)=O)[C@H](OC(C)=O)[C@H](C)C1OC(C)=O
InChIInChI=1S/C24H38O11/c1-9-18-21(11(2)20(13(4)30-18)31-15(6)26)35-24-23(33-17(8)28)12(3)22(32-16(7)27)19(34-24)10-29-14(5)25/h11-13,18-24H,9-10H2,1-8H3/t11-,12+,13+,18?,19?,20?,21-,22-,23?,24+/m1/s1
InChIKeyAGCMNDRTQPRHHQ-QMANZMNKSA-N
XLogP1.92
TPSA132.89 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.56
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze [(3R,4S,6R)-3,5-diacetyloxy-6-[(3R,4S,6S)-5-acetyloxy-2-ethyl-4,6-dimethyloxan-3-yl]oxy-4-methyloxan-2-yl]methyl acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3R,4S,6R)-3,5-diacetyloxy-6-[(3R,4S,6S)-5-acetyloxy-2-ethyl-4,6-dimethyloxan-3-yl]oxy-4-methyloxan-2-yl]methyl acetate?
The IUPAC name of [(3R,4S,6R)-3,5-diacetyloxy-6-[(3R,4S,6S)-5-acetyloxy-2-ethyl-4,6-dimethyloxan-3-yl]oxy-4-methyloxan-2-yl]methyl acetate (CID 129192316) is [(3R,4S,6R)-3,5-diacetyloxy-6-[(3R,4S,6S)-5-acetyloxy-2-ethyl-4,6-dimethyloxan-3-yl]oxy-4-methyloxan-2-yl]methyl acetate.
What is the SMILES notation for [(3R,4S,6R)-3,5-diacetyloxy-6-[(3R,4S,6S)-5-acetyloxy-2-ethyl-4,6-dimethyloxan-3-yl]oxy-4-methyloxan-2-yl]methyl acetate?
The canonical SMILES for [(3R,4S,6R)-3,5-diacetyloxy-6-[(3R,4S,6S)-5-acetyloxy-2-ethyl-4,6-dimethyloxan-3-yl]oxy-4-methyloxan-2-yl]methyl acetate is CCC1O[C@@H](C)C(OC(C)=O)[C@@H](C)[C@H]1O[C@@H]1OC(COC(C)=O)[C@H](OC(C)=O)[C@H](C)C1OC(C)=O.
What is the InChIKey of [(3R,4S,6R)-3,5-diacetyloxy-6-[(3R,4S,6S)-5-acetyloxy-2-ethyl-4,6-dimethyloxan-3-yl]oxy-4-methyloxan-2-yl]methyl acetate?
The InChIKey is AGCMNDRTQPRHHQ-QMANZMNKSA-N. The full InChI is InChI=1S/C24H38O11/c1-9-18-21(11(2)20(13(4)30-18)31-15(6)26)35-24-23(33-17(8)28)12(3)22(32-16(7)27)19(34-24)10-29-14(5)25/h11-13,18-24H,9-10H2,1-8H3/t11-,12+,13+,18?,19?,20?,21-,22-,23?,24+/m1/s1.
What are the key properties of [(3R,4S,6R)-3,5-diacetyloxy-6-[(3R,4S,6S)-5-acetyloxy-2-ethyl-4,6-dimethyloxan-3-yl]oxy-4-methyloxan-2-yl]methyl acetate?
[(3R,4S,6R)-3,5-diacetyloxy-6-[(3R,4S,6S)-5-acetyloxy-2-ethyl-4,6-dimethyloxan-3-yl]oxy-4-methyloxan-2-yl]methyl acetate has a molecular weight of 502.56 g/mol, XLogP of 1.92, 8 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S,6R)-3,5-diacetyloxy-6-[(3R,4S,6S)-5-acetyloxy-2-ethyl-4,6-dimethyloxan-3-yl]oxy-4-methyloxan-2-yl]methyl acetate is sourced from PubChem (CID 129192316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).