6-(7,10-dihydroxy-5,7-dimethylundecyl)-4-hydroxyoxan-2-one

C18H34O5 — CID 162920916

IUPAC6-(7,10-dihydroxy-5,7-dimethylundecyl)-4-hydroxyoxan-2-one
SMILESCC(O)CCC(C)(O)CC(C)CCCCC1CC(O)CC(=O)O1
InChIInChI=1S/C18H34O5/c1-13(12-18(3,22)9-8-14(2)19)6-4-5-7-16-10-15(20)11-17(21)23-16/h13-16,19-20,22H,4-12H2,1-3H3
InChIKeyVOOPCCURDRUEPN-UHFFFAOYSA-N
MW330.47 g/mol
LogP2.55
Rot. Bonds10

About 6-(7,10-dihydroxy-5,7-dimethylundecyl)-4-hydroxyoxan-2-one

6-(7,10-dihydroxy-5,7-dimethylundecyl)-4-hydroxyoxan-2-one (PubChem CID 162920916) has the molecular formula C18H34O5 and a molecular weight of 330.47 g/mol. Its IUPAC name is 6-(7,10-dihydroxy-5,7-dimethylundecyl)-4-hydroxyoxan-2-one.

Molecular Properties

Compound Name6-(7,10-dihydroxy-5,7-dimethylundecyl)-4-hydroxyoxan-2-one
PubChem CID162920916
Molecular FormulaC18H34O5
Molecular Weight330.47 g/mol
Exact Mass330.24
IUPAC Name6-(7,10-dihydroxy-5,7-dimethylundecyl)-4-hydroxyoxan-2-one
SMILESCC(O)CCC(C)(O)CC(C)CCCCC1CC(O)CC(=O)O1
InChIInChI=1S/C18H34O5/c1-13(12-18(3,22)9-8-14(2)19)6-4-5-7-16-10-15(20)11-17(21)23-16/h13-16,19-20,22H,4-12H2,1-3H3
InChIKeyVOOPCCURDRUEPN-UHFFFAOYSA-N
XLogP2.55
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.47
LogP ≤ 52.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(4R)-4-hydroxy-6-[(3S)-3-methylpentyl]oxan-2-one
CID 67585850
6-(3,3-dimethylhexyl)-4-hydroxyoxan-2-one
CID 126657431
(4R,6R)-6-butyl-4-hydroxyoxan-2-one;(2R)-1-[(2R)-oxiran-2-yl]hexan-2-ol
CID 157213334
6-ethyl-4-hydroxyoxan-2-one
CID 20679563
(3R,4aS,6R)-6,8-dihydroxy-3-[(4S)-4-hydroxypentyl]-3,4,4a,5,6,7-hexahydroisochromen-1-one
CID 155526814
(4R,6S)-6-(aminomethyl)-4-hydroxyoxan-2-one
CID 89253669
(6R)-6-[(5S)-5-methylheptyl]oxan-2-one
CID 163061475
(4R,6R)-4-[(1R)-1-hydroxyethyl]-6-tetradecyl-1,3-dioxan-2-one
CID 155933794
acetylene;(4S)-4-hydroxy-6-(hydroxymethyl)oxan-2-one;hydrate
CID 143206459
(2R,4S,5S,8S)-4,5,8-trihydroxy-2-nonyl-2,3,4,5,8,9-hexahydrooxecin-10-one
CID 177478080
(2S,3S,4Z,6S)-3,6,8-trihydroxy-2-nonyl-2,3,6,7,8,9-hexahydrooxecin-10-one
CID 177431421
4-[6-(1,3-dioxolan-2-yl)-4,4-dimethylhexan-2-yl]oxetan-2-one
CID 146221417

Frequently Asked Questions

What is the IUPAC name of 6-(7,10-dihydroxy-5,7-dimethylundecyl)-4-hydroxyoxan-2-one?
The IUPAC name of 6-(7,10-dihydroxy-5,7-dimethylundecyl)-4-hydroxyoxan-2-one (CID 162920916) is 6-(7,10-dihydroxy-5,7-dimethylundecyl)-4-hydroxyoxan-2-one.
What is the SMILES notation for 6-(7,10-dihydroxy-5,7-dimethylundecyl)-4-hydroxyoxan-2-one?
The canonical SMILES for 6-(7,10-dihydroxy-5,7-dimethylundecyl)-4-hydroxyoxan-2-one is CC(O)CCC(C)(O)CC(C)CCCCC1CC(O)CC(=O)O1.
What is the InChIKey of 6-(7,10-dihydroxy-5,7-dimethylundecyl)-4-hydroxyoxan-2-one?
The InChIKey is VOOPCCURDRUEPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34O5/c1-13(12-18(3,22)9-8-14(2)19)6-4-5-7-16-10-15(20)11-17(21)23-16/h13-16,19-20,22H,4-12H2,1-3H3.
What are the key properties of 6-(7,10-dihydroxy-5,7-dimethylundecyl)-4-hydroxyoxan-2-one?
6-(7,10-dihydroxy-5,7-dimethylundecyl)-4-hydroxyoxan-2-one has a molecular weight of 330.47 g/mol, XLogP of 2.55, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(7,10-dihydroxy-5,7-dimethylundecyl)-4-hydroxyoxan-2-one is sourced from PubChem (CID 162920916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).