[(2S)-2-[8-(2-octylcyclopropyl)octanoyloxy]-3-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypropyl] 8-(2-octylcyclopropyl)octanoate

C55H94O14 — CID 127025270

IUPAC[(2S)-2-[8-(2-octylcyclopropyl)octanoyloxy]-3-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypropyl] 8-(2-octylcyclopropyl)octanoate
SMILESCCCCCCCCC1CC1CCCCCCCC(=O)OC[C@H](CO[C@@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O)OC(=O)CCCCCCCC1CC1CCCCCCCC
InChIInChI=1S/C55H94O14/c1-7-9-11-13-17-23-29-44-35-46(44)31-25-19-15-21-27-33-50(60)63-37-48(68-51(61)34-28-22-16-20-26-32-47-36-45(47)30-24-18-14-12-10-8-2)38-64-55-54(67-43(6)59)53(66-42(5)58)52(65-41(4)57)49(69-55)39-62-40(3)56/h44-49,52-55H,7-39H2,1-6H3/t44?,45?,46?,47?,48-,49-,52-,53+,54-,55-/m1/s1
InChIKeyYOSNRKYVQRISHX-RKNPPTIFSA-N
MW979.34 g/mol
LogP11.78
Rot. Bonds41

About [(2S)-2-[8-(2-octylcyclopropyl)octanoyloxy]-3-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypropyl] 8-(2-octylcyclopropyl)octanoate

[(2S)-2-[8-(2-octylcyclopropyl)octanoyloxy]-3-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypropyl] 8-(2-octylcyclopropyl)octanoate (PubChem CID 127025270) has the molecular formula C55H94O14 and a molecular weight of 979.34 g/mol. Its IUPAC name is [(2S)-2-[8-(2-octylcyclopropyl)octanoyloxy]-3-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypropyl] 8-(2-octylcyclopropyl)octanoate.

Molecular Properties

Compound Name[(2S)-2-[8-(2-octylcyclopropyl)octanoyloxy]-3-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypropyl] 8-(2-octylcyclopropyl)octanoate
PubChem CID127025270
Molecular FormulaC55H94O14
Molecular Weight979.34 g/mol
Exact Mass978.66
IUPAC Name[(2S)-2-[8-(2-octylcyclopropyl)octanoyloxy]-3-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypropyl] 8-(2-octylcyclopropyl)octanoate
SMILESCCCCCCCCC1CC1CCCCCCCC(=O)OC[C@H](CO[C@@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O)OC(=O)CCCCCCCC1CC1CCCCCCCC
InChIInChI=1S/C55H94O14/c1-7-9-11-13-17-23-29-44-35-46(44)31-25-19-15-21-27-33-50(60)63-37-48(68-51(61)34-28-22-16-20-26-32-47-36-45(47)30-24-18-14-12-10-8-2)38-64-55-54(67-43(6)59)53(66-42(5)58)52(65-41(4)57)49(69-55)39-62-40(3)56/h44-49,52-55H,7-39H2,1-6H3/t44?,45?,46?,47?,48-,49-,52-,53+,54-,55-/m1/s1
InChIKeyYOSNRKYVQRISHX-RKNPPTIFSA-N
XLogP11.78
TPSA176.26 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds41
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500979.34
LogP ≤ 511.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

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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Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[8-(2-octylcyclopropyl)octanoyloxy]-3-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypropyl] 8-(2-octylcyclopropyl)octanoate?
The IUPAC name of [(2S)-2-[8-(2-octylcyclopropyl)octanoyloxy]-3-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypropyl] 8-(2-octylcyclopropyl)octanoate (CID 127025270) is [(2S)-2-[8-(2-octylcyclopropyl)octanoyloxy]-3-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypropyl] 8-(2-octylcyclopropyl)octanoate.
What is the SMILES notation for [(2S)-2-[8-(2-octylcyclopropyl)octanoyloxy]-3-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypropyl] 8-(2-octylcyclopropyl)octanoate?
The canonical SMILES for [(2S)-2-[8-(2-octylcyclopropyl)octanoyloxy]-3-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypropyl] 8-(2-octylcyclopropyl)octanoate is CCCCCCCCC1CC1CCCCCCCC(=O)OC[C@H](CO[C@@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O)OC(=O)CCCCCCCC1CC1CCCCCCCC.
What is the InChIKey of [(2S)-2-[8-(2-octylcyclopropyl)octanoyloxy]-3-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypropyl] 8-(2-octylcyclopropyl)octanoate?
The InChIKey is YOSNRKYVQRISHX-RKNPPTIFSA-N. The full InChI is InChI=1S/C55H94O14/c1-7-9-11-13-17-23-29-44-35-46(44)31-25-19-15-21-27-33-50(60)63-37-48(68-51(61)34-28-22-16-20-26-32-47-36-45(47)30-24-18-14-12-10-8-2)38-64-55-54(67-43(6)59)53(66-42(5)58)52(65-41(4)57)49(69-55)39-62-40(3)56/h44-49,52-55H,7-39H2,1-6H3/t44?,45?,46?,47?,48-,49-,52-,53+,54-,55-/m1/s1.
What are the key properties of [(2S)-2-[8-(2-octylcyclopropyl)octanoyloxy]-3-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypropyl] 8-(2-octylcyclopropyl)octanoate?
[(2S)-2-[8-(2-octylcyclopropyl)octanoyloxy]-3-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypropyl] 8-(2-octylcyclopropyl)octanoate has a molecular weight of 979.34 g/mol, XLogP of 11.78, 41 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-[8-(2-octylcyclopropyl)octanoyloxy]-3-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypropyl] 8-(2-octylcyclopropyl)octanoate is sourced from PubChem (CID 127025270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).