1,2,3,4,5-pentahydroxyoctadecane-6,7-dione

C18H34O7 — CID 174280560

IUPAC1,2,3,4,5-pentahydroxyoctadecane-6,7-dione
SMILESCCCCCCCCCCCC(=O)C(=O)C(O)C(O)C(O)C(O)CO
InChIInChI=1S/C18H34O7/c1-2-3-4-5-6-7-8-9-10-11-13(20)15(22)17(24)18(25)16(23)14(21)12-19/h14,16-19,21,23-25H,2-12H2,1H3
InChIKeyFYPOVDHIOFTFJR-UHFFFAOYSA-N
MW362.46 g/mol
LogP0.48
Rot. Bonds16

About 1,2,3,4,5-pentahydroxyoctadecane-6,7-dione

1,2,3,4,5-pentahydroxyoctadecane-6,7-dione (PubChem CID 174280560) has the molecular formula C18H34O7 and a molecular weight of 362.46 g/mol. Its IUPAC name is 1,2,3,4,5-pentahydroxyoctadecane-6,7-dione.

Molecular Properties

Compound Name1,2,3,4,5-pentahydroxyoctadecane-6,7-dione
PubChem CID174280560
Molecular FormulaC18H34O7
Molecular Weight362.46 g/mol
Exact Mass362.23
IUPAC Name1,2,3,4,5-pentahydroxyoctadecane-6,7-dione
SMILESCCCCCCCCCCCC(=O)C(=O)C(O)C(O)C(O)C(O)CO
InChIInChI=1S/C18H34O7/c1-2-3-4-5-6-7-8-9-10-11-13(20)15(22)17(24)18(25)16(23)14(21)12-19/h14,16-19,21,23-25H,2-12H2,1H3
InChIKeyFYPOVDHIOFTFJR-UHFFFAOYSA-N
XLogP0.48
TPSA135.29 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.46
LogP ≤ 50.48
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

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
(2S,3R,4R,5R)-1,2,3,4,5,6-hexahydroxytetracosan-7-one
CID 141256889
(2R,3R,4S,5R)-1,2,3,4,5,6-hexahydroxypentadecan-7-one
CID 175836941
(2R,3R,4R,5R)-hexane-1,2,3,4,5,6-hexol;tetradecanoic acid
CID 122611223
tris(decanoic acid);bis((3R,4S,5R,6R)-3,4,5,6,7-pentahydroxyheptan-2-one)
CID 158056245
octadecanoic acid;3,4,5,6,7-pentahydroxyheptan-2-one
CID 174582302
(2S)-1,2-dihydroxydecane-3,4-dione
CID 25023206
N-[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]nonanamide
CID 141113307
N-[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]undecanamide
CID 141113312

Frequently Asked Questions

What is the IUPAC name of 1,2,3,4,5-pentahydroxyoctadecane-6,7-dione?
The IUPAC name of 1,2,3,4,5-pentahydroxyoctadecane-6,7-dione (CID 174280560) is 1,2,3,4,5-pentahydroxyoctadecane-6,7-dione.
What is the SMILES notation for 1,2,3,4,5-pentahydroxyoctadecane-6,7-dione?
The canonical SMILES for 1,2,3,4,5-pentahydroxyoctadecane-6,7-dione is CCCCCCCCCCCC(=O)C(=O)C(O)C(O)C(O)C(O)CO.
What is the InChIKey of 1,2,3,4,5-pentahydroxyoctadecane-6,7-dione?
The InChIKey is FYPOVDHIOFTFJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34O7/c1-2-3-4-5-6-7-8-9-10-11-13(20)15(22)17(24)18(25)16(23)14(21)12-19/h14,16-19,21,23-25H,2-12H2,1H3.
What are the key properties of 1,2,3,4,5-pentahydroxyoctadecane-6,7-dione?
1,2,3,4,5-pentahydroxyoctadecane-6,7-dione has a molecular weight of 362.46 g/mol, XLogP of 0.48, 16 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,4,5-pentahydroxyoctadecane-6,7-dione is sourced from PubChem (CID 174280560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).