[(2R,3S,4S,5R,6S)-3,4-dihydroxy-5-phosphonooxy-6-tetradecoxyoxan-2-yl]methyl hydrogen carbonate

C21H41O11P — CID 22209767

IUPAC[(2R,3S,4S,5R,6S)-3,4-dihydroxy-5-phosphonooxy-6-tetradecoxyoxan-2-yl]methyl hydrogen carbonate
SMILESCCCCCCCCCCCCCCO[C@H]1O[C@H](COC(=O)O)[C@@H](O)[C@H](O)[C@H]1OP(=O)(O)O
InChIInChI=1S/C21H41O11P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-29-20-19(32-33(26,27)28)18(23)17(22)16(31-20)15-30-21(24)25/h16-20,22-23H,2-15H2,1H3,(H,24,25)(H2,26,27,28)/t16-,17-,18+,19-,20+/m1/s1
InChIKeySUJJDRPPYNGANY-OBKDMQGPSA-N
MW500.52 g/mol
LogP3.32
Rot. Bonds18

About [(2R,3S,4S,5R,6S)-3,4-dihydroxy-5-phosphonooxy-6-tetradecoxyoxan-2-yl]methyl hydrogen carbonate

[(2R,3S,4S,5R,6S)-3,4-dihydroxy-5-phosphonooxy-6-tetradecoxyoxan-2-yl]methyl hydrogen carbonate (PubChem CID 22209767) has the molecular formula C21H41O11P and a molecular weight of 500.52 g/mol. Its IUPAC name is [(2R,3S,4S,5R,6S)-3,4-dihydroxy-5-phosphonooxy-6-tetradecoxyoxan-2-yl]methyl hydrogen carbonate.

Molecular Properties

Compound Name[(2R,3S,4S,5R,6S)-3,4-dihydroxy-5-phosphonooxy-6-tetradecoxyoxan-2-yl]methyl hydrogen carbonate
PubChem CID22209767
Molecular FormulaC21H41O11P
Molecular Weight500.52 g/mol
Exact Mass500.24
IUPAC Name[(2R,3S,4S,5R,6S)-3,4-dihydroxy-5-phosphonooxy-6-tetradecoxyoxan-2-yl]methyl hydrogen carbonate
SMILESCCCCCCCCCCCCCCO[C@H]1O[C@H](COC(=O)O)[C@@H](O)[C@H](O)[C@H]1OP(=O)(O)O
InChIInChI=1S/C21H41O11P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-29-20-19(32-33(26,27)28)18(23)17(22)16(31-20)15-30-21(24)25/h16-20,22-23H,2-15H2,1H3,(H,24,25)(H2,26,27,28)/t16-,17-,18+,19-,20+/m1/s1
InChIKeySUJJDRPPYNGANY-OBKDMQGPSA-N
XLogP3.32
TPSA172.21 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.52
LogP ≤ 53.32
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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

[(2R,3S,4S,5S,6S)-5-acetyloxy-3,4-dihydroxy-6-octoxyoxan-2-yl]methyl acetate
CID 101206625
[(2R,3S,4S,5R)-6-butoxy-3,4,5-trihydroxyoxan-2-yl]methyl nonanoate
CID 18650121
2-[(5-decoxy-3,4-dihydroxyoxolan-2-yl)methoxy]-5-(hydroxymethyl)oxolane-3,4-diol
CID 545993
2-[[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-hexoxyoxane-3,4,5-triol
CID 131751182
(2S,3R,4S,5S,6S)-2-(hydroxymethyl)-6-octoxyoxane-3,4,5-triol
CID 23657810
(2R,3R,4S,5R,6R)-2-hexadecoxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 10386520
(2S,3R,4S,5R,6R)-2-dodecoxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 11854119
(2R,3S,4S,5S,6S)-2-(hydroxymethyl)-6-nonoxyoxane-3,4,5-triol
CID 67410580
(3R,4S,5R,6R)-2-decoxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 22879297
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-octadecoxyoxane-3,4,5-triol
CID 54350959
(2R,3R,4R,5R,6R)-2-(hydroxymethyl)-6-octoxyoxane-3,4,5-triol
CID 67412174
(3R,4R,5R,6R)-2-hexoxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 12986433

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5R,6S)-3,4-dihydroxy-5-phosphonooxy-6-tetradecoxyoxan-2-yl]methyl hydrogen carbonate?
The IUPAC name of [(2R,3S,4S,5R,6S)-3,4-dihydroxy-5-phosphonooxy-6-tetradecoxyoxan-2-yl]methyl hydrogen carbonate (CID 22209767) is [(2R,3S,4S,5R,6S)-3,4-dihydroxy-5-phosphonooxy-6-tetradecoxyoxan-2-yl]methyl hydrogen carbonate.
What is the SMILES notation for [(2R,3S,4S,5R,6S)-3,4-dihydroxy-5-phosphonooxy-6-tetradecoxyoxan-2-yl]methyl hydrogen carbonate?
The canonical SMILES for [(2R,3S,4S,5R,6S)-3,4-dihydroxy-5-phosphonooxy-6-tetradecoxyoxan-2-yl]methyl hydrogen carbonate is CCCCCCCCCCCCCCO[C@H]1O[C@H](COC(=O)O)[C@@H](O)[C@H](O)[C@H]1OP(=O)(O)O.
What is the InChIKey of [(2R,3S,4S,5R,6S)-3,4-dihydroxy-5-phosphonooxy-6-tetradecoxyoxan-2-yl]methyl hydrogen carbonate?
The InChIKey is SUJJDRPPYNGANY-OBKDMQGPSA-N. The full InChI is InChI=1S/C21H41O11P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-29-20-19(32-33(26,27)28)18(23)17(22)16(31-20)15-30-21(24)25/h16-20,22-23H,2-15H2,1H3,(H,24,25)(H2,26,27,28)/t16-,17-,18+,19-,20+/m1/s1.
What are the key properties of [(2R,3S,4S,5R,6S)-3,4-dihydroxy-5-phosphonooxy-6-tetradecoxyoxan-2-yl]methyl hydrogen carbonate?
[(2R,3S,4S,5R,6S)-3,4-dihydroxy-5-phosphonooxy-6-tetradecoxyoxan-2-yl]methyl hydrogen carbonate has a molecular weight of 500.52 g/mol, XLogP of 3.32, 18 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4S,5R,6S)-3,4-dihydroxy-5-phosphonooxy-6-tetradecoxyoxan-2-yl]methyl hydrogen carbonate is sourced from PubChem (CID 22209767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).