3-hydroxy-2-(2,4,6,8-tetrahydroxytricosyl)-2,3-dihydropyran-6-one

C28H52O7 — CID 75995977

IUPAC3-hydroxy-2-(2,4,6,8-tetrahydroxytricosyl)-2,3-dihydropyran-6-one
SMILESCCCCCCCCCCCCCCCC(O)CC(O)CC(O)CC(O)CC1OC(=O)C=CC1O
InChIInChI=1S/C28H52O7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-22(29)18-23(30)19-24(31)20-25(32)21-27-26(33)16-17-28(34)35-27/h16-17,22-27,29-33H,2-15,18-21H2,1H3
InChIKeyCVJWXRNBYKUGQI-UHFFFAOYSA-N
MW500.72 g/mol
LogP4.31
Rot. Bonds22

About 3-hydroxy-2-(2,4,6,8-tetrahydroxytricosyl)-2,3-dihydropyran-6-one

3-hydroxy-2-(2,4,6,8-tetrahydroxytricosyl)-2,3-dihydropyran-6-one (PubChem CID 75995977) has the molecular formula C28H52O7 and a molecular weight of 500.72 g/mol. Its IUPAC name is 3-hydroxy-2-(2,4,6,8-tetrahydroxytricosyl)-2,3-dihydropyran-6-one.

Molecular Properties

Compound Name3-hydroxy-2-(2,4,6,8-tetrahydroxytricosyl)-2,3-dihydropyran-6-one
PubChem CID75995977
Molecular FormulaC28H52O7
Molecular Weight500.72 g/mol
Exact Mass500.37
IUPAC Name3-hydroxy-2-(2,4,6,8-tetrahydroxytricosyl)-2,3-dihydropyran-6-one
SMILESCCCCCCCCCCCCCCCC(O)CC(O)CC(O)CC(O)CC1OC(=O)C=CC1O
InChIInChI=1S/C28H52O7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-22(29)18-23(30)19-24(31)20-25(32)21-27-26(33)16-17-28(34)35-27/h16-17,22-27,29-33H,2-15,18-21H2,1H3
InChIKeyCVJWXRNBYKUGQI-UHFFFAOYSA-N
XLogP4.31
TPSA127.45 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds22
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.72
LogP ≤ 54.31
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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Related Compounds

(2R)-2-(2,4,6,8,10-pentahydroxypentacosyl)-2,3-dihydropyran-6-one
CID 53355124
(2S,3S)-3-hydroxy-2-[(E,2R,4R,6S)-2,4,6-trihydroxy-8-phenyloct-7-enyl]-2,3-dihydropyran-6-one
CID 127030351
(2S)-2-[(1R)-1-hydroxyoctyl]-2H-furan-5-one
CID 101421510
(2R)-2-[(1R)-1-hydroxyhexyl]-2H-furan-5-one
CID 12733520
hentriacontane-14,16-diol
CID 87514654
(7S,9R)-tetratriacontane-7,9-diol
CID 165357894
(6S,8S)-heptacosane-6,8-diol
CID 10693038
triacontane-6,8-diol
CID 85096450
7-[(2R,4R,6R)-2,4,6-trihydroxytridecyl]-2,6-dioxabicyclo[3.3.1]nonan-3-one
CID 134842825
3-ethyl-4-(2-hydroxytridecyl)oxetan-2-one
CID 14852567
(5S,7R)-dodecane-5,7-diol
CID 12060471
(2S)-2-[(E,1S)-1-hydroxydec-4-enyl]-2H-furan-5-one
CID 101053591

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-2-(2,4,6,8-tetrahydroxytricosyl)-2,3-dihydropyran-6-one?
The IUPAC name of 3-hydroxy-2-(2,4,6,8-tetrahydroxytricosyl)-2,3-dihydropyran-6-one (CID 75995977) is 3-hydroxy-2-(2,4,6,8-tetrahydroxytricosyl)-2,3-dihydropyran-6-one.
What is the SMILES notation for 3-hydroxy-2-(2,4,6,8-tetrahydroxytricosyl)-2,3-dihydropyran-6-one?
The canonical SMILES for 3-hydroxy-2-(2,4,6,8-tetrahydroxytricosyl)-2,3-dihydropyran-6-one is CCCCCCCCCCCCCCCC(O)CC(O)CC(O)CC(O)CC1OC(=O)C=CC1O.
What is the InChIKey of 3-hydroxy-2-(2,4,6,8-tetrahydroxytricosyl)-2,3-dihydropyran-6-one?
The InChIKey is CVJWXRNBYKUGQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H52O7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-22(29)18-23(30)19-24(31)20-25(32)21-27-26(33)16-17-28(34)35-27/h16-17,22-27,29-33H,2-15,18-21H2,1H3.
What are the key properties of 3-hydroxy-2-(2,4,6,8-tetrahydroxytricosyl)-2,3-dihydropyran-6-one?
3-hydroxy-2-(2,4,6,8-tetrahydroxytricosyl)-2,3-dihydropyran-6-one has a molecular weight of 500.72 g/mol, XLogP of 4.31, 22 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2-(2,4,6,8-tetrahydroxytricosyl)-2,3-dihydropyran-6-one is sourced from PubChem (CID 75995977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).