(2R)-2-[(2S,4S,6S,8S,10R)-2,4,6,8,10-pentahydroxypentacosyl]-2,3-dihydropyran-6-one

C30H56O7 — CID 54586900

IUPAC(2R)-2-[(2S,4S,6S,8S,10R)-2,4,6,8,10-pentahydroxypentacosyl]-2,3-dihydropyran-6-one
SMILESCCCCCCCCCCCCCCC[C@@H](O)C[C@H](O)C[C@H](O)C[C@H](O)C[C@H](O)C[C@H]1CC=CC(=O)O1
InChIInChI=1S/C30H56O7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-24(31)19-25(32)20-26(33)21-27(34)22-28(35)23-29-17-15-18-30(36)37-29/h15,18,24-29,31-35H,2-14,16-17,19-23H2,1H3/t24-,25+,26+,27+,28+,29-/m1/s1
InChIKeyGHNAMLOEGLSFMB-ZGLCPUQGSA-N
MW528.77 g/mol
LogP5.09
Rot. Bonds24

About (2R)-2-[(2S,4S,6S,8S,10R)-2,4,6,8,10-pentahydroxypentacosyl]-2,3-dihydropyran-6-one

(2R)-2-[(2S,4S,6S,8S,10R)-2,4,6,8,10-pentahydroxypentacosyl]-2,3-dihydropyran-6-one (PubChem CID 54586900) has the molecular formula C30H56O7 and a molecular weight of 528.77 g/mol. Its IUPAC name is (2R)-2-[(2S,4S,6S,8S,10R)-2,4,6,8,10-pentahydroxypentacosyl]-2,3-dihydropyran-6-one.

Molecular Properties

Compound Name(2R)-2-[(2S,4S,6S,8S,10R)-2,4,6,8,10-pentahydroxypentacosyl]-2,3-dihydropyran-6-one
PubChem CID54586900
Molecular FormulaC30H56O7
Molecular Weight528.77 g/mol
Exact Mass528.40
IUPAC Name(2R)-2-[(2S,4S,6S,8S,10R)-2,4,6,8,10-pentahydroxypentacosyl]-2,3-dihydropyran-6-one
SMILESCCCCCCCCCCCCCCC[C@@H](O)C[C@H](O)C[C@H](O)C[C@H](O)C[C@H](O)C[C@H]1CC=CC(=O)O1
InChIInChI=1S/C30H56O7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-24(31)19-25(32)20-26(33)21-27(34)22-28(35)23-29-17-15-18-30(36)37-29/h15,18,24-29,31-35H,2-14,16-17,19-23H2,1H3/t24-,25+,26+,27+,28+,29-/m1/s1
InChIKeyGHNAMLOEGLSFMB-ZGLCPUQGSA-N
XLogP5.09
TPSA127.45 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds24
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.77
LogP ≤ 55.09
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(2S,4S,6S,8S,10R)-2,4,6,8,10-pentahydroxypentacosyl]-2,3-dihydropyran-6-one?
The IUPAC name of (2R)-2-[(2S,4S,6S,8S,10R)-2,4,6,8,10-pentahydroxypentacosyl]-2,3-dihydropyran-6-one (CID 54586900) is (2R)-2-[(2S,4S,6S,8S,10R)-2,4,6,8,10-pentahydroxypentacosyl]-2,3-dihydropyran-6-one.
What is the SMILES notation for (2R)-2-[(2S,4S,6S,8S,10R)-2,4,6,8,10-pentahydroxypentacosyl]-2,3-dihydropyran-6-one?
The canonical SMILES for (2R)-2-[(2S,4S,6S,8S,10R)-2,4,6,8,10-pentahydroxypentacosyl]-2,3-dihydropyran-6-one is CCCCCCCCCCCCCCC[C@@H](O)C[C@H](O)C[C@H](O)C[C@H](O)C[C@H](O)C[C@H]1CC=CC(=O)O1.
What is the InChIKey of (2R)-2-[(2S,4S,6S,8S,10R)-2,4,6,8,10-pentahydroxypentacosyl]-2,3-dihydropyran-6-one?
The InChIKey is GHNAMLOEGLSFMB-ZGLCPUQGSA-N. The full InChI is InChI=1S/C30H56O7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-24(31)19-25(32)20-26(33)21-27(34)22-28(35)23-29-17-15-18-30(36)37-29/h15,18,24-29,31-35H,2-14,16-17,19-23H2,1H3/t24-,25+,26+,27+,28+,29-/m1/s1.
What are the key properties of (2R)-2-[(2S,4S,6S,8S,10R)-2,4,6,8,10-pentahydroxypentacosyl]-2,3-dihydropyran-6-one?
(2R)-2-[(2S,4S,6S,8S,10R)-2,4,6,8,10-pentahydroxypentacosyl]-2,3-dihydropyran-6-one has a molecular weight of 528.77 g/mol, XLogP of 5.09, 24 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(2S,4S,6S,8S,10R)-2,4,6,8,10-pentahydroxypentacosyl]-2,3-dihydropyran-6-one is sourced from PubChem (CID 54586900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).