[(2R,3R,4S,5S,6R)-2-[(3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (E)-undec-2-enoate

C23H40O13 — CID 141087748

IUPAC[(2R,3R,4S,5S,6R)-2-[(3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (E)-undec-2-enoate
SMILESCCCCCCCC/C=C/C(=O)O[C@@]1(OC2(CO)O[C@H](CO)[C@@H](O)[C@@H]2O)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C23H40O13/c1-2-3-4-5-6-7-8-9-10-16(27)35-23(21(32)19(30)17(28)14(11-24)34-23)36-22(13-26)20(31)18(29)15(12-25)33-22/h9-10,14-15,17-21,24-26,28-32H,2-8,11-13H2,1H3/b10-9+/t14-,15-,17-,18-,19+,20+,21-,22?,23+/m1/s1
InChIKeyIMSQDPNKYVUCOK-HJTUCPIGSA-N
MW524.56 g/mol
LogP-2.22
Rot. Bonds14

About [(2R,3R,4S,5S,6R)-2-[(3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (E)-undec-2-enoate

[(2R,3R,4S,5S,6R)-2-[(3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (E)-undec-2-enoate (PubChem CID 141087748) has the molecular formula C23H40O13 and a molecular weight of 524.56 g/mol. Its IUPAC name is [(2R,3R,4S,5S,6R)-2-[(3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (E)-undec-2-enoate.

Molecular Properties

Compound Name[(2R,3R,4S,5S,6R)-2-[(3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (E)-undec-2-enoate
PubChem CID141087748
Molecular FormulaC23H40O13
Molecular Weight524.56 g/mol
Exact Mass524.25
IUPAC Name[(2R,3R,4S,5S,6R)-2-[(3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (E)-undec-2-enoate
SMILESCCCCCCCC/C=C/C(=O)O[C@@]1(OC2(CO)O[C@H](CO)[C@@H](O)[C@@H]2O)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C23H40O13/c1-2-3-4-5-6-7-8-9-10-16(27)35-23(21(32)19(30)17(28)14(11-24)34-23)36-22(13-26)20(31)18(29)15(12-25)33-22/h9-10,14-15,17-21,24-26,28-32H,2-8,11-13H2,1H3/b10-9+/t14-,15-,17-,18-,19+,20+,21-,22?,23+/m1/s1
InChIKeyIMSQDPNKYVUCOK-HJTUCPIGSA-N
XLogP-2.22
TPSA215.83 Ų
H-Bond Donors8
H-Bond Acceptors13
Rotatable Bonds14
Heavy Atoms36
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500524.56
LogP ≤ 5-2.22
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [(2R,3R,4S,5S,6R)-2-[(3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (E)-undec-2-enoate with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5S,6R)-2-[(3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (E)-undec-2-enoate?
The IUPAC name of [(2R,3R,4S,5S,6R)-2-[(3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (E)-undec-2-enoate (CID 141087748) is [(2R,3R,4S,5S,6R)-2-[(3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (E)-undec-2-enoate.
What is the SMILES notation for [(2R,3R,4S,5S,6R)-2-[(3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (E)-undec-2-enoate?
The canonical SMILES for [(2R,3R,4S,5S,6R)-2-[(3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (E)-undec-2-enoate is CCCCCCCC/C=C/C(=O)O[C@@]1(OC2(CO)O[C@H](CO)[C@@H](O)[C@@H]2O)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of [(2R,3R,4S,5S,6R)-2-[(3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (E)-undec-2-enoate?
The InChIKey is IMSQDPNKYVUCOK-HJTUCPIGSA-N. The full InChI is InChI=1S/C23H40O13/c1-2-3-4-5-6-7-8-9-10-16(27)35-23(21(32)19(30)17(28)14(11-24)34-23)36-22(13-26)20(31)18(29)15(12-25)33-22/h9-10,14-15,17-21,24-26,28-32H,2-8,11-13H2,1H3/b10-9+/t14-,15-,17-,18-,19+,20+,21-,22?,23+/m1/s1.
What are the key properties of [(2R,3R,4S,5S,6R)-2-[(3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (E)-undec-2-enoate?
[(2R,3R,4S,5S,6R)-2-[(3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (E)-undec-2-enoate has a molecular weight of 524.56 g/mol, XLogP of -2.22, 14 rotatable bonds, 8 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5S,6R)-2-[(3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (E)-undec-2-enoate is sourced from PubChem (CID 141087748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).