[(2R)-2-hydroxy-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] 8-[(1S,5S)-4-oxo-5-[(Z)-pent-2-enyl]cyclopent-2-en-1-yl]octanoate

C27H44O10 — CID 163037013

IUPAC[(2R)-2-hydroxy-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] 8-[(1S,5S)-4-oxo-5-[(Z)-pent-2-enyl]cyclopent-2-en-1-yl]octanoate
SMILESCC/C=C\C[C@@H]1C(=O)C=C[C@@H]1CCCCCCCC(=O)OC[C@H](O)CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C27H44O10/c1-2-3-7-11-20-18(13-14-21(20)30)10-8-5-4-6-9-12-23(31)35-16-19(29)17-36-27-26(34)25(33)24(32)22(15-28)37-27/h3,7,13-14,18-20,22,24-29,32-34H,2,4-6,8-12,15-17H2,1H3/b7-3-/t18-,19-,20-,22+,24-,25-,26+,27+/m0/s1
InChIKeyAABZWWBXDMYGEW-UPPXXMRRSA-N
MW528.64 g/mol
LogP1.17
Rot. Bonds17

About [(2R)-2-hydroxy-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] 8-[(1S,5S)-4-oxo-5-[(Z)-pent-2-enyl]cyclopent-2-en-1-yl]octanoate

[(2R)-2-hydroxy-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] 8-[(1S,5S)-4-oxo-5-[(Z)-pent-2-enyl]cyclopent-2-en-1-yl]octanoate (PubChem CID 163037013) has the molecular formula C27H44O10 and a molecular weight of 528.64 g/mol. Its IUPAC name is [(2R)-2-hydroxy-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] 8-[(1S,5S)-4-oxo-5-[(Z)-pent-2-enyl]cyclopent-2-en-1-yl]octanoate.

Molecular Properties

Compound Name[(2R)-2-hydroxy-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] 8-[(1S,5S)-4-oxo-5-[(Z)-pent-2-enyl]cyclopent-2-en-1-yl]octanoate
PubChem CID163037013
Molecular FormulaC27H44O10
Molecular Weight528.64 g/mol
Exact Mass528.29
IUPAC Name[(2R)-2-hydroxy-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] 8-[(1S,5S)-4-oxo-5-[(Z)-pent-2-enyl]cyclopent-2-en-1-yl]octanoate
SMILESCC/C=C\C[C@@H]1C(=O)C=C[C@@H]1CCCCCCCC(=O)OC[C@H](O)CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C27H44O10/c1-2-3-7-11-20-18(13-14-21(20)30)10-8-5-4-6-9-12-23(31)35-16-19(29)17-36-27-26(34)25(33)24(32)22(15-28)37-27/h3,7,13-14,18-20,22,24-29,32-34H,2,4-6,8-12,15-17H2,1H3/b7-3-/t18-,19-,20-,22+,24-,25-,26+,27+/m0/s1
InChIKeyAABZWWBXDMYGEW-UPPXXMRRSA-N
XLogP1.17
TPSA162.98 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds17
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.64
LogP ≤ 51.17
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [(2R)-2-hydroxy-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] 8-[(1S,5S)-4-oxo-5-[(Z)-pent-2-enyl]cyclopent-2-en-1-yl]octanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R)-2-hydroxy-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] 8-[(1S,5S)-4-oxo-5-[(Z)-pent-2-enyl]cyclopent-2-en-1-yl]octanoate?
The IUPAC name of [(2R)-2-hydroxy-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] 8-[(1S,5S)-4-oxo-5-[(Z)-pent-2-enyl]cyclopent-2-en-1-yl]octanoate (CID 163037013) is [(2R)-2-hydroxy-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] 8-[(1S,5S)-4-oxo-5-[(Z)-pent-2-enyl]cyclopent-2-en-1-yl]octanoate.
What is the SMILES notation for [(2R)-2-hydroxy-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] 8-[(1S,5S)-4-oxo-5-[(Z)-pent-2-enyl]cyclopent-2-en-1-yl]octanoate?
The canonical SMILES for [(2R)-2-hydroxy-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] 8-[(1S,5S)-4-oxo-5-[(Z)-pent-2-enyl]cyclopent-2-en-1-yl]octanoate is CC/C=C\C[C@@H]1C(=O)C=C[C@@H]1CCCCCCCC(=O)OC[C@H](O)CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of [(2R)-2-hydroxy-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] 8-[(1S,5S)-4-oxo-5-[(Z)-pent-2-enyl]cyclopent-2-en-1-yl]octanoate?
The InChIKey is AABZWWBXDMYGEW-UPPXXMRRSA-N. The full InChI is InChI=1S/C27H44O10/c1-2-3-7-11-20-18(13-14-21(20)30)10-8-5-4-6-9-12-23(31)35-16-19(29)17-36-27-26(34)25(33)24(32)22(15-28)37-27/h3,7,13-14,18-20,22,24-29,32-34H,2,4-6,8-12,15-17H2,1H3/b7-3-/t18-,19-,20-,22+,24-,25-,26+,27+/m0/s1.
What are the key properties of [(2R)-2-hydroxy-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] 8-[(1S,5S)-4-oxo-5-[(Z)-pent-2-enyl]cyclopent-2-en-1-yl]octanoate?
[(2R)-2-hydroxy-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] 8-[(1S,5S)-4-oxo-5-[(Z)-pent-2-enyl]cyclopent-2-en-1-yl]octanoate has a molecular weight of 528.64 g/mol, XLogP of 1.17, 17 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-hydroxy-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] 8-[(1S,5S)-4-oxo-5-[(Z)-pent-2-enyl]cyclopent-2-en-1-yl]octanoate is sourced from PubChem (CID 163037013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).