[(2R,3R,4S,5R)-2,3,4,5-tetrahydroxy-6-oxotetracos-15-enyl] prop-2-enoate

C27H48O7 — CID 173207504

IUPAC[(2R,3R,4S,5R)-2,3,4,5-tetrahydroxy-6-oxotetracos-15-enyl] prop-2-enoate
SMILESC=CC(=O)OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C(=O)CCCCCCCCC=CCCCCCCCC
InChIInChI=1S/C27H48O7/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22(28)25(31)27(33)26(32)23(29)21-34-24(30)4-2/h4,11-12,23,25-27,29,31-33H,2-3,5-10,13-21H2,1H3/t23-,25+,26-,27-/m1/s1
InChIKeyQRYFSEHYCIGNOC-INVSNAKLSA-N
MW484.67 g/mol
LogP4.16
Rot. Bonds23

About [(2R,3R,4S,5R)-2,3,4,5-tetrahydroxy-6-oxotetracos-15-enyl] prop-2-enoate

[(2R,3R,4S,5R)-2,3,4,5-tetrahydroxy-6-oxotetracos-15-enyl] prop-2-enoate (PubChem CID 173207504) has the molecular formula C27H48O7 and a molecular weight of 484.67 g/mol. Its IUPAC name is [(2R,3R,4S,5R)-2,3,4,5-tetrahydroxy-6-oxotetracos-15-enyl] prop-2-enoate.

Molecular Properties

Compound Name[(2R,3R,4S,5R)-2,3,4,5-tetrahydroxy-6-oxotetracos-15-enyl] prop-2-enoate
PubChem CID173207504
Molecular FormulaC27H48O7
Molecular Weight484.67 g/mol
Exact Mass484.34
IUPAC Name[(2R,3R,4S,5R)-2,3,4,5-tetrahydroxy-6-oxotetracos-15-enyl] prop-2-enoate
SMILESC=CC(=O)OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C(=O)CCCCCCCCC=CCCCCCCCC
InChIInChI=1S/C27H48O7/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22(28)25(31)27(33)26(32)23(29)21-34-24(30)4-2/h4,11-12,23,25-27,29,31-33H,2-3,5-10,13-21H2,1H3/t23-,25+,26-,27-/m1/s1
InChIKeyQRYFSEHYCIGNOC-INVSNAKLSA-N
XLogP4.16
TPSA124.29 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds23
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.67
LogP ≤ 54.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [(2R,3R,4S,5R)-2,3,4,5-tetrahydroxy-6-oxotetracos-15-enyl] prop-2-enoate with MolForge

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Related Compounds

19,20,21-trihydroxynonatriaconta-6,9,30,33-tetraene-18,22-dione
CID 173372072
[(2R,3R,4S,5R)-2,3,4,5-tetrahydroxy-6-oxonon-8-enyl] octadecanoate
CID 121411478
[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl] octadec-9-enoate
CID 90764900
[(2R,3S,4R)-2,3,4-trihydroxy-5-oxopentyl] octadec-9-enoate
CID 173415992
1,2,3,4,5-pentahydroxytetracosan-6-one
CID 174434517
(2R,3R,4S,5S)-1,2,3,4,5-pentahydroxytridecan-6-one
CID 87273636
(2R,3R,4S,5S)-1,2,3,4,5-pentahydroxydodecan-6-one
CID 163366048
(2R,3S,4S,5R)-1,2,3,4,5-pentahydroxyoctadecan-6-one
CID 118678688
[(Z)-3-hydroxy-4-oxo-2-tetradecanoyloxyhenicos-12-enyl] tetradecanoate
CID 87321160
(2S,3R,4R,5R)-1,2,3,4,5,6-hexahydroxytetracosan-7-one
CID 141256889
[(Z)-dodec-7-enyl] prop-2-enoate
CID 171776211
(2R,3R,4S,5R)-1,2,3,4,5,6-hexahydroxypentadecan-7-one
CID 175836941

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R)-2,3,4,5-tetrahydroxy-6-oxotetracos-15-enyl] prop-2-enoate?
The IUPAC name of [(2R,3R,4S,5R)-2,3,4,5-tetrahydroxy-6-oxotetracos-15-enyl] prop-2-enoate (CID 173207504) is [(2R,3R,4S,5R)-2,3,4,5-tetrahydroxy-6-oxotetracos-15-enyl] prop-2-enoate.
What is the SMILES notation for [(2R,3R,4S,5R)-2,3,4,5-tetrahydroxy-6-oxotetracos-15-enyl] prop-2-enoate?
The canonical SMILES for [(2R,3R,4S,5R)-2,3,4,5-tetrahydroxy-6-oxotetracos-15-enyl] prop-2-enoate is C=CC(=O)OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C(=O)CCCCCCCCC=CCCCCCCCC.
What is the InChIKey of [(2R,3R,4S,5R)-2,3,4,5-tetrahydroxy-6-oxotetracos-15-enyl] prop-2-enoate?
The InChIKey is QRYFSEHYCIGNOC-INVSNAKLSA-N. The full InChI is InChI=1S/C27H48O7/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22(28)25(31)27(33)26(32)23(29)21-34-24(30)4-2/h4,11-12,23,25-27,29,31-33H,2-3,5-10,13-21H2,1H3/t23-,25+,26-,27-/m1/s1.
What are the key properties of [(2R,3R,4S,5R)-2,3,4,5-tetrahydroxy-6-oxotetracos-15-enyl] prop-2-enoate?
[(2R,3R,4S,5R)-2,3,4,5-tetrahydroxy-6-oxotetracos-15-enyl] prop-2-enoate has a molecular weight of 484.67 g/mol, XLogP of 4.16, 23 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5R)-2,3,4,5-tetrahydroxy-6-oxotetracos-15-enyl] prop-2-enoate is sourced from PubChem (CID 173207504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).