[(2R,3R,4S,5R,6S)-5-hexadecanoyloxy-3,4-dihydroxy-6-methoxyoxan-2-yl]methyl hexadecanoate

C39H74O8 — CID 177385970

IUPAC[(2R,3R,4S,5R,6S)-5-hexadecanoyloxy-3,4-dihydroxy-6-methoxyoxan-2-yl]methyl hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)OC[C@H]1O[C@H](OC)[C@H](OC(=O)CCCCCCCCCCCCCCC)[C@@H](O)[C@H]1O
InChIInChI=1S/C39H74O8/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-34(40)45-32-33-36(42)37(43)38(39(44-3)46-33)47-35(41)31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h33,36-39,42-43H,4-32H2,1-3H3/t33-,36+,37+,38-,39+/m1/s1
InChIKeyYJYLJTYKHUPVKZ-NLYYBYTASA-N
MW671.01 g/mol
LogP9.50
Rot. Bonds32

About [(2R,3R,4S,5R,6S)-5-hexadecanoyloxy-3,4-dihydroxy-6-methoxyoxan-2-yl]methyl hexadecanoate

[(2R,3R,4S,5R,6S)-5-hexadecanoyloxy-3,4-dihydroxy-6-methoxyoxan-2-yl]methyl hexadecanoate (PubChem CID 177385970) has the molecular formula C39H74O8 and a molecular weight of 671.01 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6S)-5-hexadecanoyloxy-3,4-dihydroxy-6-methoxyoxan-2-yl]methyl hexadecanoate.

Molecular Properties

Compound Name[(2R,3R,4S,5R,6S)-5-hexadecanoyloxy-3,4-dihydroxy-6-methoxyoxan-2-yl]methyl hexadecanoate
PubChem CID177385970
Molecular FormulaC39H74O8
Molecular Weight671.01 g/mol
Exact Mass670.54
IUPAC Name[(2R,3R,4S,5R,6S)-5-hexadecanoyloxy-3,4-dihydroxy-6-methoxyoxan-2-yl]methyl hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)OC[C@H]1O[C@H](OC)[C@H](OC(=O)CCCCCCCCCCCCCCC)[C@@H](O)[C@H]1O
InChIInChI=1S/C39H74O8/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-34(40)45-32-33-36(42)37(43)38(39(44-3)46-33)47-35(41)31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h33,36-39,42-43H,4-32H2,1-3H3/t33-,36+,37+,38-,39+/m1/s1
InChIKeyYJYLJTYKHUPVKZ-NLYYBYTASA-N
XLogP9.50
TPSA111.52 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds32
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500671.01
LogP ≤ 59.50
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,5R,6S)-5-hexadecanoyloxy-3,4-dihydroxy-6-methoxyoxan-2-yl]methyl hexadecanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(2R,3S,4S,5R)-5-decanoyloxy-3,4-dihydroxy-6-methoxyoxan-2-yl]methyl decanoate
CID 18650864
[(2R,3S,4S,5R,6S)-3,4-dihydroxy-6-methoxy-5-[(Z)-octadec-9-enoyl]oxyoxan-2-yl]methyl (Z)-octadec-9-enoate
CID 73415942
[(2R,3S,4S,5R)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl octadecanoate
CID 11070574
[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl heptanoate
CID 101017010
[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl decanoate
CID 10860995
[(2R,3R,4S,5R,6S)-3,4,5-tri(hexanoyloxy)-6-methoxyoxan-2-yl]methyl hexanoate
CID 2795279
[(2R,3S,4S,5R)-3,4,6-trihydroxy-5-methoxyoxan-2-yl]methyl decanoate
CID 67843310
[(2R,3S,4R)-3,4,5-trihydroxyoxolan-2-yl]methyl tetradecanoate
CID 118561897
[(2R,3S,4R,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl octanoate
CID 101360009
[(2R,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl dodecanoate
CID 10193765
[(2R,3S,4S,5R,6R)-6-[(2R,3R,4S,5R,6R)-3-hexadecanoyloxy-5-hydroxy-4-octadecanoyloxy-6-(octadecanoyloxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-5-sulfooxyoxan-2-yl]methyl octadecanoate
CID 91666360
[(2R,3R,4S,5S)-5-dodecanoyloxy-3-hydroxy-2-(hydroxymethyl)-6-methoxyoxan-4-yl] dodecanoate
CID 54277734

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R,6S)-5-hexadecanoyloxy-3,4-dihydroxy-6-methoxyoxan-2-yl]methyl hexadecanoate?
The IUPAC name of [(2R,3R,4S,5R,6S)-5-hexadecanoyloxy-3,4-dihydroxy-6-methoxyoxan-2-yl]methyl hexadecanoate (CID 177385970) is [(2R,3R,4S,5R,6S)-5-hexadecanoyloxy-3,4-dihydroxy-6-methoxyoxan-2-yl]methyl hexadecanoate.
What is the SMILES notation for [(2R,3R,4S,5R,6S)-5-hexadecanoyloxy-3,4-dihydroxy-6-methoxyoxan-2-yl]methyl hexadecanoate?
The canonical SMILES for [(2R,3R,4S,5R,6S)-5-hexadecanoyloxy-3,4-dihydroxy-6-methoxyoxan-2-yl]methyl hexadecanoate is CCCCCCCCCCCCCCCC(=O)OC[C@H]1O[C@H](OC)[C@H](OC(=O)CCCCCCCCCCCCCCC)[C@@H](O)[C@H]1O.
What is the InChIKey of [(2R,3R,4S,5R,6S)-5-hexadecanoyloxy-3,4-dihydroxy-6-methoxyoxan-2-yl]methyl hexadecanoate?
The InChIKey is YJYLJTYKHUPVKZ-NLYYBYTASA-N. The full InChI is InChI=1S/C39H74O8/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-34(40)45-32-33-36(42)37(43)38(39(44-3)46-33)47-35(41)31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h33,36-39,42-43H,4-32H2,1-3H3/t33-,36+,37+,38-,39+/m1/s1.
What are the key properties of [(2R,3R,4S,5R,6S)-5-hexadecanoyloxy-3,4-dihydroxy-6-methoxyoxan-2-yl]methyl hexadecanoate?
[(2R,3R,4S,5R,6S)-5-hexadecanoyloxy-3,4-dihydroxy-6-methoxyoxan-2-yl]methyl hexadecanoate has a molecular weight of 671.01 g/mol, XLogP of 9.50, 32 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5R,6S)-5-hexadecanoyloxy-3,4-dihydroxy-6-methoxyoxan-2-yl]methyl hexadecanoate is sourced from PubChem (CID 177385970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).