[2-(hydroxymethyl)-3-phosphonooxycyclopropyl] 3-tetradecanoyloxytetradecanoate

C32H61O9P — CID 175638260

IUPAC[2-(hydroxymethyl)-3-phosphonooxycyclopropyl] 3-tetradecanoyloxytetradecanoate
SMILESCCCCCCCCCCCCCC(=O)OC(CCCCCCCCCCC)CC(=O)OC1C(CO)C1OP(=O)(O)O
InChIInChI=1S/C32H61O9P/c1-3-5-7-9-11-13-14-16-18-20-22-24-29(34)39-27(23-21-19-17-15-12-10-8-6-4-2)25-30(35)40-31-28(26-33)32(31)41-42(36,37)38/h27-28,31-33H,3-26H2,1-2H3,(H2,36,37,38)
InChIKeyIAJMZJXZBZQNDM-UHFFFAOYSA-N
MW620.81 g/mol
LogP7.92
Rot. Bonds29

About [2-(hydroxymethyl)-3-phosphonooxycyclopropyl] 3-tetradecanoyloxytetradecanoate

[2-(hydroxymethyl)-3-phosphonooxycyclopropyl] 3-tetradecanoyloxytetradecanoate (PubChem CID 175638260) has the molecular formula C32H61O9P and a molecular weight of 620.81 g/mol. Its IUPAC name is [2-(hydroxymethyl)-3-phosphonooxycyclopropyl] 3-tetradecanoyloxytetradecanoate.

Molecular Properties

Compound Name[2-(hydroxymethyl)-3-phosphonooxycyclopropyl] 3-tetradecanoyloxytetradecanoate
PubChem CID175638260
Molecular FormulaC32H61O9P
Molecular Weight620.81 g/mol
Exact Mass620.41
IUPAC Name[2-(hydroxymethyl)-3-phosphonooxycyclopropyl] 3-tetradecanoyloxytetradecanoate
SMILESCCCCCCCCCCCCCC(=O)OC(CCCCCCCCCCC)CC(=O)OC1C(CO)C1OP(=O)(O)O
InChIInChI=1S/C32H61O9P/c1-3-5-7-9-11-13-14-16-18-20-22-24-29(34)39-27(23-21-19-17-15-12-10-8-6-4-2)25-30(35)40-31-28(26-33)32(31)41-42(36,37)38/h27-28,31-33H,3-26H2,1-2H3,(H2,36,37,38)
InChIKeyIAJMZJXZBZQNDM-UHFFFAOYSA-N
XLogP7.92
TPSA139.59 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds29
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.81
LogP ≤ 57.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[(3R,4R,5S,6R)-2-hydroxy-3-(2-hydroxydodecanoylamino)-6-(hydroxymethyl)-5-phosphonooxyoxan-4-yl] 3-tetradecanoyloxytetradecanoate
CID 10350742
[(2R,4R,5R)-3-[[(3R)-3-decanoyloxytetradecanoyl]amino]-2-[2-[[(3R)-3-decanoyloxytetradecanoyl]amino]ethoxy]-6-(hydroxymethyl)-5-phosphonooxyoxan-4-yl] (3R)-3-decanoyloxytetradecanoate
CID 58982609
[(3R)-1-[[(3R,4R,5S,6R)-2-hydroxy-6-(hydroxymethyl)-5-phosphonooxy-4-[(3R)-3-tetradecanoyloxytetradecanoyl]oxyoxan-3-yl]amino]-1-oxotetradecan-3-yl] (3S)-3-hydroxytetradecanoate
CID 10418767
[(2R,3S,4R,5S,6S)-2-(hydroxymethyl)-6-[(2R)-3-hydroxy-2-[[(3R)-3-undecanoyloxytetradecanoyl]amino]propoxy]-3-phosphonooxy-5-[[(3R)-3-undecanoyloxytetradecanoyl]amino]oxan-4-yl] (3R)-3-undecanoyloxytetradecanoate
CID 87597995
[(2R,3R,4R,5S,6R)-2-hydroxy-6-(hydroxymethyl)-5-phosphonooxy-3-[[(3R)-3-tetradecanoyloxytetradecanoyl]amino]-3-[2-[[(3R)-3-tetradecanoyloxytetradecanoyl]amino]ethyl]oxan-4-yl] (3R)-3-tetradecanoyloxytetradecanoate
CID 87934771
[(2R,4R,5S,6R)-2-hydroxy-6-(hydroxymethyl)-5-phosphonooxy-3-[[(3R)-3-tetradecanoyloxytetradecanoyl]amino]-3-[2-[[(3R)-3-tetradecanoyloxytetradecanoyl]amino]ethyl]oxan-4-yl] (3R)-3-tetradecanoyloxytetradecanoate
CID 90876726
(2S)-2-[[(3R)-3-decanoyloxytetradecanoyl]amino]-3-[(2R,4R,5R)-3-[[(3R)-3-decanoyloxytetradecanoyl]amino]-4-[(3R)-3-decanoyloxytetradecanoyl]oxy-6-(hydroxymethyl)-5-phosphonooxyoxan-2-yl]oxypropanoic acid
CID 58890137
(2S)-2-[[(3R)-3-heptanoyloxytetradecanoyl]amino]-3-[(2R,3R,4R,5S,6R)-3-[[(3R)-3-heptanoyloxytetradecanoyl]amino]-4-[(3R)-3-heptanoyloxytetradecanoyl]oxy-6-(hydroxymethyl)-5-phosphonooxyoxan-2-yl]oxypropanoic acid
CID 56632402
(2S)-3-[(2R,3R,4R,5S,6R)-6-(hydroxymethyl)-5-phosphonooxy-3-[[(3R)-3-undecanoyloxytetradecanoyl]amino]-4-[(3R)-3-undecanoyloxytetradecanoyl]oxyoxan-2-yl]oxy-2-[[(3R)-3-undecanoyloxytetradecanoyl]amino]propanoic acid
CID 56610164
[(2R,4R,5S)-2-[2,2-bis(hydroxymethyl)-3-[[(3R)-3-tetradecanoyloxytetradecanoyl]amino]propoxy]-6-(hydroxymethyl)-5-phosphonooxy-3-[[(3R)-3-tetradecanoyloxytetradecanoyl]amino]oxan-4-yl] (3R)-3-tetradecanoyloxytetradecanoate
CID 88873469
(2S)-2-[[(3R)-3-decanoyloxytetradecanoyl]amino]-3-[(2R,4R,5S)-3-[[(3R)-3-decanoyloxytetradecanoyl]amino]-4-[(3R)-3-decanoyloxytetradecanoyl]oxy-6-(hydroxymethyl)-5-phosphonooxyoxan-2-yl]oxypropanoic acid
CID 89083155
[(3S,4R,5S)-2-[2,2-bis(hydroxymethyl)-3-[[(3R)-3-tetradecanoyloxytetradecanoyl]amino]propoxy]-6-(hydroxymethyl)-5-phosphonooxy-3-[[(3R)-3-tetradecanoyloxytetradecanoyl]amino]oxan-4-yl] (3R)-3-tetradecanoyloxytetradecanoate
CID 88873455

Frequently Asked Questions

What is the IUPAC name of [2-(hydroxymethyl)-3-phosphonooxycyclopropyl] 3-tetradecanoyloxytetradecanoate?
The IUPAC name of [2-(hydroxymethyl)-3-phosphonooxycyclopropyl] 3-tetradecanoyloxytetradecanoate (CID 175638260) is [2-(hydroxymethyl)-3-phosphonooxycyclopropyl] 3-tetradecanoyloxytetradecanoate.
What is the SMILES notation for [2-(hydroxymethyl)-3-phosphonooxycyclopropyl] 3-tetradecanoyloxytetradecanoate?
The canonical SMILES for [2-(hydroxymethyl)-3-phosphonooxycyclopropyl] 3-tetradecanoyloxytetradecanoate is CCCCCCCCCCCCCC(=O)OC(CCCCCCCCCCC)CC(=O)OC1C(CO)C1OP(=O)(O)O.
What is the InChIKey of [2-(hydroxymethyl)-3-phosphonooxycyclopropyl] 3-tetradecanoyloxytetradecanoate?
The InChIKey is IAJMZJXZBZQNDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H61O9P/c1-3-5-7-9-11-13-14-16-18-20-22-24-29(34)39-27(23-21-19-17-15-12-10-8-6-4-2)25-30(35)40-31-28(26-33)32(31)41-42(36,37)38/h27-28,31-33H,3-26H2,1-2H3,(H2,36,37,38).
What are the key properties of [2-(hydroxymethyl)-3-phosphonooxycyclopropyl] 3-tetradecanoyloxytetradecanoate?
[2-(hydroxymethyl)-3-phosphonooxycyclopropyl] 3-tetradecanoyloxytetradecanoate has a molecular weight of 620.81 g/mol, XLogP of 7.92, 29 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(hydroxymethyl)-3-phosphonooxycyclopropyl] 3-tetradecanoyloxytetradecanoate is sourced from PubChem (CID 175638260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).