[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(3-hexadecoxy-2-hydroxypropoxy)oxan-2-yl]methyl acetate

C33H58O12 — CID 70521523

IUPAC[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(3-hexadecoxy-2-hydroxypropoxy)oxan-2-yl]methyl acetate
SMILESCCCCCCCCCCCCCCCCOCC(O)CO[C@@H]1O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C33H58O12/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-39-21-28(38)22-41-33-32(44-27(5)37)31(43-26(4)36)30(42-25(3)35)29(45-33)23-40-24(2)34/h28-33,38H,6-23H2,1-5H3/t28?,29-,30+,31+,32-,33-/m1/s1
InChIKeyHIEXUNMPPJRDHW-MICNKTFCSA-N
MW646.82 g/mol
LogP4.94
Rot. Bonds25

About [(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(3-hexadecoxy-2-hydroxypropoxy)oxan-2-yl]methyl acetate

[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(3-hexadecoxy-2-hydroxypropoxy)oxan-2-yl]methyl acetate (PubChem CID 70521523) has the molecular formula C33H58O12 and a molecular weight of 646.82 g/mol. Its IUPAC name is [(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(3-hexadecoxy-2-hydroxypropoxy)oxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(3-hexadecoxy-2-hydroxypropoxy)oxan-2-yl]methyl acetate
PubChem CID70521523
Molecular FormulaC33H58O12
Molecular Weight646.82 g/mol
Exact Mass646.39
IUPAC Name[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(3-hexadecoxy-2-hydroxypropoxy)oxan-2-yl]methyl acetate
SMILESCCCCCCCCCCCCCCCCOCC(O)CO[C@@H]1O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C33H58O12/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-39-21-28(38)22-41-33-32(44-27(5)37)31(43-26(4)36)30(42-25(3)35)29(45-33)23-40-24(2)34/h28-33,38H,6-23H2,1-5H3/t28?,29-,30+,31+,32-,33-/m1/s1
InChIKeyHIEXUNMPPJRDHW-MICNKTFCSA-N
XLogP4.94
TPSA153.12 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds25
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.82
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-octoxyoxan-2-yl]methyl acetate
CID 11081031
[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-decoxyoxan-2-yl]methyl acetate
CID 11060024
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-butoxyoxan-2-yl]methyl acetate
CID 10024165
[(2R,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-[2-[2-[2,2-bis(acetyloxymethyl)-3-hexadecoxypropoxy]ethoxy]ethoxy]oxan-2-yl]methyl acetate
CID 11007411
[(2R,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-[2-[2-[2-[2-(hexadecoxymethyl)-2-(hydroxymethyl)-3-[2-[2-[2-[(2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]propoxy]ethoxy]ethoxy]ethoxy]oxan-2-yl]methyl acetate
CID 10986071
[5-acetyloxy-6-(acetyloxymethyl)-4-decanoyloxy-2-(2,3,4-trihydroxybutoxy)oxan-3-yl] dodecanoate
CID 171337261
2-[2-[2-[2-(acetyloxymethyl)-2-(hexadecoxymethyl)-3-[2-[2-[2-[(2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]propoxy]ethoxy]ethoxy]ethyl acetate
CID 11007627
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[2-[dodecyl(dimethyl)silyl]ethoxy]oxan-2-yl]methyl acetate
CID 10817430
[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(5-aminopentoxy)oxan-2-yl]methyl acetate
CID 101189145
[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-ethoxyoxan-2-yl]methyl acetate
CID 14313006
[(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-ethoxyoxan-2-yl]methyl acetate
CID 54493907
[3-acetyloxy-2-(acetyloxymethyl)-5-butanoyloxy-6-(2,3,4-trihydroxybutoxy)oxan-4-yl] hexanoate
CID 22890126

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(3-hexadecoxy-2-hydroxypropoxy)oxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(3-hexadecoxy-2-hydroxypropoxy)oxan-2-yl]methyl acetate (CID 70521523) is [(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(3-hexadecoxy-2-hydroxypropoxy)oxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(3-hexadecoxy-2-hydroxypropoxy)oxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(3-hexadecoxy-2-hydroxypropoxy)oxan-2-yl]methyl acetate is CCCCCCCCCCCCCCCCOCC(O)CO[C@@H]1O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O.
What is the InChIKey of [(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(3-hexadecoxy-2-hydroxypropoxy)oxan-2-yl]methyl acetate?
The InChIKey is HIEXUNMPPJRDHW-MICNKTFCSA-N. The full InChI is InChI=1S/C33H58O12/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-39-21-28(38)22-41-33-32(44-27(5)37)31(43-26(4)36)30(42-25(3)35)29(45-33)23-40-24(2)34/h28-33,38H,6-23H2,1-5H3/t28?,29-,30+,31+,32-,33-/m1/s1.
What are the key properties of [(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(3-hexadecoxy-2-hydroxypropoxy)oxan-2-yl]methyl acetate?
[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(3-hexadecoxy-2-hydroxypropoxy)oxan-2-yl]methyl acetate has a molecular weight of 646.82 g/mol, XLogP of 4.94, 25 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(3-hexadecoxy-2-hydroxypropoxy)oxan-2-yl]methyl acetate is sourced from PubChem (CID 70521523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).