3,4,5,6-tetrahydroxy-1-[3-(3-methoxy-3-methylbutoxy)-3-methylbutoxy]hexan-2-one

C17H34O8 — CID 91614471

IUPAC3,4,5,6-tetrahydroxy-1-[3-(3-methoxy-3-methylbutoxy)-3-methylbutoxy]hexan-2-one
SMILESCOC(C)(C)CCOC(C)(C)CCOCC(=O)C(O)C(O)C(O)CO
InChIInChI=1S/C17H34O8/c1-16(2,23-5)7-9-25-17(3,4)6-8-24-11-13(20)15(22)14(21)12(19)10-18/h12,14-15,18-19,21-22H,6-11H2,1-5H3
InChIKeyYJNFZXIPXDYFER-UHFFFAOYSA-N
MW366.45 g/mol
LogP-0.35
Rot. Bonds14

About 3,4,5,6-tetrahydroxy-1-[3-(3-methoxy-3-methylbutoxy)-3-methylbutoxy]hexan-2-one

3,4,5,6-tetrahydroxy-1-[3-(3-methoxy-3-methylbutoxy)-3-methylbutoxy]hexan-2-one (PubChem CID 91614471) has the molecular formula C17H34O8 and a molecular weight of 366.45 g/mol. Its IUPAC name is 3,4,5,6-tetrahydroxy-1-[3-(3-methoxy-3-methylbutoxy)-3-methylbutoxy]hexan-2-one.

Molecular Properties

Compound Name3,4,5,6-tetrahydroxy-1-[3-(3-methoxy-3-methylbutoxy)-3-methylbutoxy]hexan-2-one
PubChem CID91614471
Molecular FormulaC17H34O8
Molecular Weight366.45 g/mol
Exact Mass366.23
IUPAC Name3,4,5,6-tetrahydroxy-1-[3-(3-methoxy-3-methylbutoxy)-3-methylbutoxy]hexan-2-one
SMILESCOC(C)(C)CCOC(C)(C)CCOCC(=O)C(O)C(O)C(O)CO
InChIInChI=1S/C17H34O8/c1-16(2,23-5)7-9-25-17(3,4)6-8-24-11-13(20)15(22)14(21)12(19)10-18/h12,14-15,18-19,21-22H,6-11H2,1-5H3
InChIKeyYJNFZXIPXDYFER-UHFFFAOYSA-N
XLogP-0.35
TPSA125.68 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.45
LogP ≤ 5-0.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

4-(3-methoxy-3-methylbutoxy)-4-methylpentan-1-ol
CID 170009716
ethane;[3-(3-methoxy-3-methylbutoxy)-3-methylbutyl] N-methylcarbamate
CID 143339482
3,4,5,6-tetrahydroxy-1-prop-2-enoxyhexan-2-one
CID 13054444
3-(3-methoxy-3-methylbutoxy)-3-methylbutan-2-one
CID 123396731
2-[2-[[4-(3-methoxy-3-methylbutoxy)-4-methylpentyl]amino]ethylamino]ethanol
CID 146582982
2-[2-[3-(3-methoxy-3-methylbutoxy)-3-methylbutoxy]-2-oxoethoxy]acetic acid
CID 89073210
4-(2,4-dimethylpentan-2-yloxy)-2,2-dimethyl-N-(2,3,4,5,6-pentahydroxyhexyl)butanamide
CID 177057712
disodium;(3,4,5,6-tetrahydroxy-2-oxohexyl) phosphate
CID 164512399
2-chloro-3-(3-methoxy-3-methylbutoxy)propanoic acid
CID 106668319
methyl N-[2-methyl-4-(2-methyl-5-oxopentan-2-yl)oxybutan-2-yl]carbamate
CID 166658175
N-[3-[4-[3-amino-2,2-bis(aminomethyl)propoxy]-3,3-dimethylbutoxy]-3-methylbutyl]-2,3,4,5,6-pentahydroxyhexanamide
CID 170110685
3-[3-(2-hydroxyethoxy)-3-methylbutoxy]-3-methylbutanoic acid
CID 166655528

Frequently Asked Questions

What is the IUPAC name of 3,4,5,6-tetrahydroxy-1-[3-(3-methoxy-3-methylbutoxy)-3-methylbutoxy]hexan-2-one?
The IUPAC name of 3,4,5,6-tetrahydroxy-1-[3-(3-methoxy-3-methylbutoxy)-3-methylbutoxy]hexan-2-one (CID 91614471) is 3,4,5,6-tetrahydroxy-1-[3-(3-methoxy-3-methylbutoxy)-3-methylbutoxy]hexan-2-one.
What is the SMILES notation for 3,4,5,6-tetrahydroxy-1-[3-(3-methoxy-3-methylbutoxy)-3-methylbutoxy]hexan-2-one?
The canonical SMILES for 3,4,5,6-tetrahydroxy-1-[3-(3-methoxy-3-methylbutoxy)-3-methylbutoxy]hexan-2-one is COC(C)(C)CCOC(C)(C)CCOCC(=O)C(O)C(O)C(O)CO.
What is the InChIKey of 3,4,5,6-tetrahydroxy-1-[3-(3-methoxy-3-methylbutoxy)-3-methylbutoxy]hexan-2-one?
The InChIKey is YJNFZXIPXDYFER-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H34O8/c1-16(2,23-5)7-9-25-17(3,4)6-8-24-11-13(20)15(22)14(21)12(19)10-18/h12,14-15,18-19,21-22H,6-11H2,1-5H3.
What are the key properties of 3,4,5,6-tetrahydroxy-1-[3-(3-methoxy-3-methylbutoxy)-3-methylbutoxy]hexan-2-one?
3,4,5,6-tetrahydroxy-1-[3-(3-methoxy-3-methylbutoxy)-3-methylbutoxy]hexan-2-one has a molecular weight of 366.45 g/mol, XLogP of -0.35, 14 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5,6-tetrahydroxy-1-[3-(3-methoxy-3-methylbutoxy)-3-methylbutoxy]hexan-2-one is sourced from PubChem (CID 91614471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).