[(2R,3R,4S,5S)-5-dodecanoyloxy-3-hydroxy-2-(hydroxymethyl)-6-methoxyoxan-4-yl] dodecanoate

C31H58O8 — CID 54277734

IUPAC[(2R,3R,4S,5S)-5-dodecanoyloxy-3-hydroxy-2-(hydroxymethyl)-6-methoxyoxan-4-yl] dodecanoate
SMILESCCCCCCCCCCCC(=O)O[C@H]1[C@H](O)[C@@H](CO)OC(OC)[C@H]1OC(=O)CCCCCCCCCCC
InChIInChI=1S/C31H58O8/c1-4-6-8-10-12-14-16-18-20-22-26(33)38-29-28(35)25(24-32)37-31(36-3)30(29)39-27(34)23-21-19-17-15-13-11-9-7-5-2/h25,28-32,35H,4-24H2,1-3H3/t25-,28-,29+,30+,31?/m1/s1
InChIKeyROPHDIGWYPXMSG-HPNJXBDJSA-N
MW558.80 g/mol
LogP6.38
Rot. Bonds24

About [(2R,3R,4S,5S)-5-dodecanoyloxy-3-hydroxy-2-(hydroxymethyl)-6-methoxyoxan-4-yl] dodecanoate

[(2R,3R,4S,5S)-5-dodecanoyloxy-3-hydroxy-2-(hydroxymethyl)-6-methoxyoxan-4-yl] dodecanoate (PubChem CID 54277734) has the molecular formula C31H58O8 and a molecular weight of 558.80 g/mol. Its IUPAC name is [(2R,3R,4S,5S)-5-dodecanoyloxy-3-hydroxy-2-(hydroxymethyl)-6-methoxyoxan-4-yl] dodecanoate.

Molecular Properties

Compound Name[(2R,3R,4S,5S)-5-dodecanoyloxy-3-hydroxy-2-(hydroxymethyl)-6-methoxyoxan-4-yl] dodecanoate
PubChem CID54277734
Molecular FormulaC31H58O8
Molecular Weight558.80 g/mol
Exact Mass558.41
IUPAC Name[(2R,3R,4S,5S)-5-dodecanoyloxy-3-hydroxy-2-(hydroxymethyl)-6-methoxyoxan-4-yl] dodecanoate
SMILESCCCCCCCCCCCC(=O)O[C@H]1[C@H](O)[C@@H](CO)OC(OC)[C@H]1OC(=O)CCCCCCCCCCC
InChIInChI=1S/C31H58O8/c1-4-6-8-10-12-14-16-18-20-22-26(33)38-29-28(35)25(24-32)37-31(36-3)30(29)39-27(34)23-21-19-17-15-13-11-9-7-5-2/h25,28-32,35H,4-24H2,1-3H3/t25-,28-,29+,30+,31?/m1/s1
InChIKeyROPHDIGWYPXMSG-HPNJXBDJSA-N
XLogP6.38
TPSA111.52 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds24
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.80
LogP ≤ 56.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(2R,3R,4S,5S)-5-dodecanoyloxy-3-hydroxy-2-(hydroxymethyl)-6-methoxyoxan-4-yl] dodecanoate with MolForge

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Related Compounds

[(2R,3R,4R,5R)-2-(hydroxymethyl)-5-methoxy-4-tetradecanoyloxyoxolan-3-yl] tetradecanoate
CID 101185180
[(2S,3R,4S,5R,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl] hexadecanoate
CID 67315112
[(2R,3R,4S,5R,6S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-hydroxy-6-methoxy-5-tetradecanoyloxyoxan-4-yl] tetradecanoate
CID 139878339
[(2R,3R,4S,5S,6R)-3-hydroxy-2-(hydroxymethyl)-5-octanoyloxy-6-(2,3,4-trihydroxybutoxy)oxan-4-yl] octanoate
CID 101497196
[(2R,3R,4S,5S,6R)-3-hydroxy-2-(hydroxymethyl)-5-tetradecanoyloxy-6-[(2R,3S)-2,3,4-trihydroxybutoxy]oxan-4-yl] tetradecanoate
CID 177492515
[(1R,2R,3S,4S,5R,6S)-2,3,4,5-tetrahydroxy-6-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl] icosanoate
CID 11377187
[(2R,3R,4S,5R,6R)-4-dodecanoyloxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl dodecanoate
CID 71599877
[(3R,4S,5S,6R)-2-butoxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] decanoate
CID 54076031
[(2R,3S,4S,5R)-5-decanoyloxy-3,4-dihydroxy-6-methoxyoxan-2-yl]methyl decanoate
CID 18650864
[(2R,3R,4S,5R,6S)-5-hexadecanoyloxy-3,4-dihydroxy-6-methoxyoxan-2-yl]methyl hexadecanoate
CID 177385970
[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] hexanoate
CID 164608558
[(2R,3S,6R)-2-[(2S,4R,5R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,5,6-tetrahydroxycyclohexyl] hexadecanoate
CID 59435884

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5S)-5-dodecanoyloxy-3-hydroxy-2-(hydroxymethyl)-6-methoxyoxan-4-yl] dodecanoate?
The IUPAC name of [(2R,3R,4S,5S)-5-dodecanoyloxy-3-hydroxy-2-(hydroxymethyl)-6-methoxyoxan-4-yl] dodecanoate (CID 54277734) is [(2R,3R,4S,5S)-5-dodecanoyloxy-3-hydroxy-2-(hydroxymethyl)-6-methoxyoxan-4-yl] dodecanoate.
What is the SMILES notation for [(2R,3R,4S,5S)-5-dodecanoyloxy-3-hydroxy-2-(hydroxymethyl)-6-methoxyoxan-4-yl] dodecanoate?
The canonical SMILES for [(2R,3R,4S,5S)-5-dodecanoyloxy-3-hydroxy-2-(hydroxymethyl)-6-methoxyoxan-4-yl] dodecanoate is CCCCCCCCCCCC(=O)O[C@H]1[C@H](O)[C@@H](CO)OC(OC)[C@H]1OC(=O)CCCCCCCCCCC.
What is the InChIKey of [(2R,3R,4S,5S)-5-dodecanoyloxy-3-hydroxy-2-(hydroxymethyl)-6-methoxyoxan-4-yl] dodecanoate?
The InChIKey is ROPHDIGWYPXMSG-HPNJXBDJSA-N. The full InChI is InChI=1S/C31H58O8/c1-4-6-8-10-12-14-16-18-20-22-26(33)38-29-28(35)25(24-32)37-31(36-3)30(29)39-27(34)23-21-19-17-15-13-11-9-7-5-2/h25,28-32,35H,4-24H2,1-3H3/t25-,28-,29+,30+,31?/m1/s1.
What are the key properties of [(2R,3R,4S,5S)-5-dodecanoyloxy-3-hydroxy-2-(hydroxymethyl)-6-methoxyoxan-4-yl] dodecanoate?
[(2R,3R,4S,5S)-5-dodecanoyloxy-3-hydroxy-2-(hydroxymethyl)-6-methoxyoxan-4-yl] dodecanoate has a molecular weight of 558.80 g/mol, XLogP of 6.38, 24 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5S)-5-dodecanoyloxy-3-hydroxy-2-(hydroxymethyl)-6-methoxyoxan-4-yl] dodecanoate is sourced from PubChem (CID 54277734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).