[(3S)-1-[(2S,3R,4S,5R,6R)-4-dodecoxy-2-prop-1-enoxy-5-prop-2-enoxycarbonyloxy-6-(prop-1-enoxymethyl)oxan-3-yl]oxytetradecan-3-yl] prop-2-enyl carbonate

C46H80O11 — CID 68952748

IUPAC[(3S)-1-[(2S,3R,4S,5R,6R)-4-dodecoxy-2-prop-1-enoxy-5-prop-2-enoxycarbonyloxy-6-(prop-1-enoxymethyl)oxan-3-yl]oxytetradecan-3-yl] prop-2-enyl carbonate
SMILESC=CCOC(=O)O[C@@H](CCCCCCCCCCC)CCO[C@H]1[C@@H](OC=CC)O[C@H](COC=CC)[C@@H](OC(=O)OCC=C)[C@@H]1OCCCCCCCCCCCC
InChIInChI=1S/C46H80O11/c1-7-13-15-17-19-21-23-25-27-29-36-50-42-41(57-46(48)54-35-12-6)40(38-49-32-9-3)56-44(52-33-10-4)43(42)51-37-31-39(55-45(47)53-34-11-5)30-28-26-24-22-20-18-16-14-8-2/h9-12,32-33,39-44H,5-8,13-31,34-38H2,1-4H3/t39-,40+,41+,42-,43+,44-/m0/s1
InChIKeyZPIOPLXTJAUABF-ZSJPZNITSA-N
MW809.13 g/mol
LogP12.23
Rot. Bonds37

About [(3S)-1-[(2S,3R,4S,5R,6R)-4-dodecoxy-2-prop-1-enoxy-5-prop-2-enoxycarbonyloxy-6-(prop-1-enoxymethyl)oxan-3-yl]oxytetradecan-3-yl] prop-2-enyl carbonate

[(3S)-1-[(2S,3R,4S,5R,6R)-4-dodecoxy-2-prop-1-enoxy-5-prop-2-enoxycarbonyloxy-6-(prop-1-enoxymethyl)oxan-3-yl]oxytetradecan-3-yl] prop-2-enyl carbonate (PubChem CID 68952748) has the molecular formula C46H80O11 and a molecular weight of 809.13 g/mol. Its IUPAC name is [(3S)-1-[(2S,3R,4S,5R,6R)-4-dodecoxy-2-prop-1-enoxy-5-prop-2-enoxycarbonyloxy-6-(prop-1-enoxymethyl)oxan-3-yl]oxytetradecan-3-yl] prop-2-enyl carbonate.

Molecular Properties

Compound Name[(3S)-1-[(2S,3R,4S,5R,6R)-4-dodecoxy-2-prop-1-enoxy-5-prop-2-enoxycarbonyloxy-6-(prop-1-enoxymethyl)oxan-3-yl]oxytetradecan-3-yl] prop-2-enyl carbonate
PubChem CID68952748
Molecular FormulaC46H80O11
Molecular Weight809.13 g/mol
Exact Mass808.57
IUPAC Name[(3S)-1-[(2S,3R,4S,5R,6R)-4-dodecoxy-2-prop-1-enoxy-5-prop-2-enoxycarbonyloxy-6-(prop-1-enoxymethyl)oxan-3-yl]oxytetradecan-3-yl] prop-2-enyl carbonate
SMILESC=CCOC(=O)O[C@@H](CCCCCCCCCCC)CCO[C@H]1[C@@H](OC=CC)O[C@H](COC=CC)[C@@H](OC(=O)OCC=C)[C@@H]1OCCCCCCCCCCCC
InChIInChI=1S/C46H80O11/c1-7-13-15-17-19-21-23-25-27-29-36-50-42-41(57-46(48)54-35-12-6)40(38-49-32-9-3)56-44(52-33-10-4)43(42)51-37-31-39(55-45(47)53-34-11-5)30-28-26-24-22-20-18-16-14-8-2/h9-12,32-33,39-44H,5-8,13-31,34-38H2,1-4H3/t39-,40+,41+,42-,43+,44-/m0/s1
InChIKeyZPIOPLXTJAUABF-ZSJPZNITSA-N
XLogP12.23
TPSA117.21 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds37
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500809.13
LogP ≤ 512.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(3S)-1-[(2S,3R,4S,5R,6R)-4-dodecoxy-2-prop-1-enoxy-5-prop-2-enoxycarbonyloxy-6-(prop-1-enoxymethyl)oxan-3-yl]oxytetradecan-3-yl] prop-2-enyl carbonate?
The IUPAC name of [(3S)-1-[(2S,3R,4S,5R,6R)-4-dodecoxy-2-prop-1-enoxy-5-prop-2-enoxycarbonyloxy-6-(prop-1-enoxymethyl)oxan-3-yl]oxytetradecan-3-yl] prop-2-enyl carbonate (CID 68952748) is [(3S)-1-[(2S,3R,4S,5R,6R)-4-dodecoxy-2-prop-1-enoxy-5-prop-2-enoxycarbonyloxy-6-(prop-1-enoxymethyl)oxan-3-yl]oxytetradecan-3-yl] prop-2-enyl carbonate.
What is the SMILES notation for [(3S)-1-[(2S,3R,4S,5R,6R)-4-dodecoxy-2-prop-1-enoxy-5-prop-2-enoxycarbonyloxy-6-(prop-1-enoxymethyl)oxan-3-yl]oxytetradecan-3-yl] prop-2-enyl carbonate?
The canonical SMILES for [(3S)-1-[(2S,3R,4S,5R,6R)-4-dodecoxy-2-prop-1-enoxy-5-prop-2-enoxycarbonyloxy-6-(prop-1-enoxymethyl)oxan-3-yl]oxytetradecan-3-yl] prop-2-enyl carbonate is C=CCOC(=O)O[C@@H](CCCCCCCCCCC)CCO[C@H]1[C@@H](OC=CC)O[C@H](COC=CC)[C@@H](OC(=O)OCC=C)[C@@H]1OCCCCCCCCCCCC.
What is the InChIKey of [(3S)-1-[(2S,3R,4S,5R,6R)-4-dodecoxy-2-prop-1-enoxy-5-prop-2-enoxycarbonyloxy-6-(prop-1-enoxymethyl)oxan-3-yl]oxytetradecan-3-yl] prop-2-enyl carbonate?
The InChIKey is ZPIOPLXTJAUABF-ZSJPZNITSA-N. The full InChI is InChI=1S/C46H80O11/c1-7-13-15-17-19-21-23-25-27-29-36-50-42-41(57-46(48)54-35-12-6)40(38-49-32-9-3)56-44(52-33-10-4)43(42)51-37-31-39(55-45(47)53-34-11-5)30-28-26-24-22-20-18-16-14-8-2/h9-12,32-33,39-44H,5-8,13-31,34-38H2,1-4H3/t39-,40+,41+,42-,43+,44-/m0/s1.
What are the key properties of [(3S)-1-[(2S,3R,4S,5R,6R)-4-dodecoxy-2-prop-1-enoxy-5-prop-2-enoxycarbonyloxy-6-(prop-1-enoxymethyl)oxan-3-yl]oxytetradecan-3-yl] prop-2-enyl carbonate?
[(3S)-1-[(2S,3R,4S,5R,6R)-4-dodecoxy-2-prop-1-enoxy-5-prop-2-enoxycarbonyloxy-6-(prop-1-enoxymethyl)oxan-3-yl]oxytetradecan-3-yl] prop-2-enyl carbonate has a molecular weight of 809.13 g/mol, XLogP of 12.23, 37 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-1-[(2S,3R,4S,5R,6R)-4-dodecoxy-2-prop-1-enoxy-5-prop-2-enoxycarbonyloxy-6-(prop-1-enoxymethyl)oxan-3-yl]oxytetradecan-3-yl] prop-2-enyl carbonate is sourced from PubChem (CID 68952748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).