[(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

C54H92O14 — CID 127025836

IUPAC[(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
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCC1CC1CCCCCCCC)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/C54H92O14/c1-7-9-11-13-15-16-17-18-19-20-21-22-23-27-32-36-50(60)67-47(38-62-49(59)35-31-28-24-26-30-34-46-37-45(46)33-29-25-14-12-10-8-2)39-63-54-53(66-44(6)58)52(65-43(5)57)51(64-42(4)56)48(68-54)40-61-41(3)55/h18-19,45-48,51-54H,7-17,20-40H2,1-6H3/b19-18-/t45?,46?,47-,48-,51-,52+,53-,54-/m1/s1
InChIKeyDTQRGYHUUKYMST-MQGIBKNJSA-N
MW965.32 g/mol
LogP11.70
Rot. Bonds41

About [(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

[(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 (PubChem CID 127025836) has the molecular formula C54H92O14 and a molecular weight of 965.32 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID127025836
Molecular FormulaC54H92O14
Molecular Weight965.32 g/mol
Exact Mass964.65
IUPAC Name[(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
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCC1CC1CCCCCCCC)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/C54H92O14/c1-7-9-11-13-15-16-17-18-19-20-21-22-23-27-32-36-50(60)67-47(38-62-49(59)35-31-28-24-26-30-34-46-37-45(46)33-29-25-14-12-10-8-2)39-63-54-53(66-44(6)58)52(65-43(5)57)51(64-42(4)56)48(68-54)40-61-41(3)55/h18-19,45-48,51-54H,7-17,20-40H2,1-6H3/b19-18-/t45?,46?,47-,48-,51-,52+,53-,54-/m1/s1
InChIKeyDTQRGYHUUKYMST-MQGIBKNJSA-N
XLogP11.70
TPSA176.26 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds41
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500965.32
LogP ≤ 511.70
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CCCCCCCC/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCC1CC1CCCCCCCC)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 [(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?
The InChIKey is DTQRGYHUUKYMST-MQGIBKNJSA-N. The full InChI is InChI=1S/C54H92O14/c1-7-9-11-13-15-16-17-18-19-20-21-22-23-27-32-36-50(60)67-47(38-62-49(59)35-31-28-24-26-30-34-46-37-45(46)33-29-25-14-12-10-8-2)39-63-54-53(66-44(6)58)52(65-43(5)57)51(64-42(4)56)48(68-54)40-61-41(3)55/h18-19,45-48,51-54H,7-17,20-40H2,1-6H3/b19-18-/t45?,46?,47-,48-,51-,52+,53-,54-/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 965.32 g/mol, XLogP of 11.70, 41 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 127025836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).