3-[methoxy-(3-methoxy-4-octadecoxybutyl)phosphoryl]oxy-6-methylcyclohexane-1,2,4,5-tetrol

C31H63O9P — CID 58662993

IUPAC3-[methoxy-(3-methoxy-4-octadecoxybutyl)phosphoryl]oxy-6-methylcyclohexane-1,2,4,5-tetrol
SMILESCCCCCCCCCCCCCCCCCCOCC(CCP(=O)(OC)OC1C(O)C(O)C(C)C(O)C1O)OC
InChIInChI=1S/C31H63O9P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22-39-24-26(37-3)21-23-41(36,38-4)40-31-29(34)27(32)25(2)28(33)30(31)35/h25-35H,5-24H2,1-4H3
InChIKeyJNTYVGBWVPVZRL-UHFFFAOYSA-N
MW610.81 g/mol
LogP5.99
Rot. Bonds26

About 3-[methoxy-(3-methoxy-4-octadecoxybutyl)phosphoryl]oxy-6-methylcyclohexane-1,2,4,5-tetrol

3-[methoxy-(3-methoxy-4-octadecoxybutyl)phosphoryl]oxy-6-methylcyclohexane-1,2,4,5-tetrol (PubChem CID 58662993) has the molecular formula C31H63O9P and a molecular weight of 610.81 g/mol. Its IUPAC name is 3-[methoxy-(3-methoxy-4-octadecoxybutyl)phosphoryl]oxy-6-methylcyclohexane-1,2,4,5-tetrol.

Molecular Properties

Compound Name3-[methoxy-(3-methoxy-4-octadecoxybutyl)phosphoryl]oxy-6-methylcyclohexane-1,2,4,5-tetrol
PubChem CID58662993
Molecular FormulaC31H63O9P
Molecular Weight610.81 g/mol
Exact Mass610.42
IUPAC Name3-[methoxy-(3-methoxy-4-octadecoxybutyl)phosphoryl]oxy-6-methylcyclohexane-1,2,4,5-tetrol
SMILESCCCCCCCCCCCCCCCCCCOCC(CCP(=O)(OC)OC1C(O)C(O)C(C)C(O)C1O)OC
InChIInChI=1S/C31H63O9P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22-39-24-26(37-3)21-23-41(36,38-4)40-31-29(34)27(32)25(2)28(33)30(31)35/h25-35H,5-24H2,1-4H3
InChIKeyJNTYVGBWVPVZRL-UHFFFAOYSA-N
XLogP5.99
TPSA134.91 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds26
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.81
LogP ≤ 55.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 3-[methoxy-(3-methoxy-4-octadecoxybutyl)phosphoryl]oxy-6-methylcyclohexane-1,2,4,5-tetrol with MolForge

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Related Compounds

[(3R)-4-hexadecoxy-3-methoxybutyl]phosphonic acid
CID 10364120
3-[(4-hexadecoxy-3-methoxybutyl)-hydroxyphosphoryl]propyl-trimethylazanium
CID 132602463
[(2R)-3-hexadecoxy-2-hydroxypropyl] [(2R,3S,5R,6R)-2,3,4,5,6-pentahydroxycyclohexyl] hydrogen phosphate
CID 11398846
[(2R)-3-hexadecoxy-2-hydroxypropyl] [(5R)-2,3,4,5,6-pentahydroxycyclohexyl] hydrogen phosphate
CID 52928630
(3S)-4-hexadecoxy-3-methoxybutan-1-ol
CID 11393808
1-[2-methoxy-4-[methoxy(methyl)phosphoryl]oxybutoxy]hexadecane
CID 57288612
fluoro-(2-methoxy-3-tetradecoxypropoxy)phosphinic acid
CID 11689532
(2R)-4-dimethoxyphosphoryl-2-(hexadecoxymethyl)-N-methylbutanamide
CID 87197610
1-(3-hexoxy-2-methoxypropoxy)hexane
CID 163381100
(1,1-dimethylpiperidin-1-ium-4-yl) (2-methoxy-3-octadecoxypropyl) hydrogen phosphate
CID 58922660
methane;1-(2-methoxybutoxy)hexadecane
CID 161162906
[(2S)-2-methoxy-3-octadecoxypropyl] [(1R,2R,3R,4S,6S)-2,3,4-trihydroxy-6-(2-methylpropoxy)cyclohexyl] hydrogen phosphate
CID 137347876

Frequently Asked Questions

What is the IUPAC name of 3-[methoxy-(3-methoxy-4-octadecoxybutyl)phosphoryl]oxy-6-methylcyclohexane-1,2,4,5-tetrol?
The IUPAC name of 3-[methoxy-(3-methoxy-4-octadecoxybutyl)phosphoryl]oxy-6-methylcyclohexane-1,2,4,5-tetrol (CID 58662993) is 3-[methoxy-(3-methoxy-4-octadecoxybutyl)phosphoryl]oxy-6-methylcyclohexane-1,2,4,5-tetrol.
What is the SMILES notation for 3-[methoxy-(3-methoxy-4-octadecoxybutyl)phosphoryl]oxy-6-methylcyclohexane-1,2,4,5-tetrol?
The canonical SMILES for 3-[methoxy-(3-methoxy-4-octadecoxybutyl)phosphoryl]oxy-6-methylcyclohexane-1,2,4,5-tetrol is CCCCCCCCCCCCCCCCCCOCC(CCP(=O)(OC)OC1C(O)C(O)C(C)C(O)C1O)OC.
What is the InChIKey of 3-[methoxy-(3-methoxy-4-octadecoxybutyl)phosphoryl]oxy-6-methylcyclohexane-1,2,4,5-tetrol?
The InChIKey is JNTYVGBWVPVZRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H63O9P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22-39-24-26(37-3)21-23-41(36,38-4)40-31-29(34)27(32)25(2)28(33)30(31)35/h25-35H,5-24H2,1-4H3.
What are the key properties of 3-[methoxy-(3-methoxy-4-octadecoxybutyl)phosphoryl]oxy-6-methylcyclohexane-1,2,4,5-tetrol?
3-[methoxy-(3-methoxy-4-octadecoxybutyl)phosphoryl]oxy-6-methylcyclohexane-1,2,4,5-tetrol has a molecular weight of 610.81 g/mol, XLogP of 5.99, 26 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[methoxy-(3-methoxy-4-octadecoxybutyl)phosphoryl]oxy-6-methylcyclohexane-1,2,4,5-tetrol is sourced from PubChem (CID 58662993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).