3-[(2S,3R,4S,6S)-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-4-hydroxy-6-[(4E,6E,9Z)-3-hydroxy-6,8,10,12-tetramethyloctadeca-4,6,9-trien-2-yl]pyran-2-one

C33H52O8 — CID 54731533

IUPAC3-[(2S,3R,4S,6S)-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-4-hydroxy-6-[(4E,6E,9Z)-3-hydroxy-6,8,10,12-tetramethyloctadeca-4,6,9-trien-2-yl]pyran-2-one
SMILESCCCCCCC(C)C/C(C)=C\C(C)/C=C(C)/C=C/C(O)C(C)c1cc(O)c([C@@H]2O[C@H](CO)C[C@H](O)[C@H]2O)c(=O)o1
InChIInChI=1S/C33H52O8/c1-7-8-9-10-11-20(2)14-22(4)16-23(5)15-21(3)12-13-26(35)24(6)29-18-27(36)30(33(39)41-29)32-31(38)28(37)17-25(19-34)40-32/h12-13,15-16,18,20,23-26,28,31-32,34-38H,7-11,14,17,19H2,1-6H3/b13-12+,21-15+,22-16-/t20?,23?,24?,25-,26?,28-,31+,32-/m0/s1
InChIKeyLLMOSORHDJFKHF-HRUAZXPYSA-N
MW576.77 g/mol
LogP5.44
Rot. Bonds15

About 3-[(2S,3R,4S,6S)-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-4-hydroxy-6-[(4E,6E,9Z)-3-hydroxy-6,8,10,12-tetramethyloctadeca-4,6,9-trien-2-yl]pyran-2-one

3-[(2S,3R,4S,6S)-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-4-hydroxy-6-[(4E,6E,9Z)-3-hydroxy-6,8,10,12-tetramethyloctadeca-4,6,9-trien-2-yl]pyran-2-one (PubChem CID 54731533) has the molecular formula C33H52O8 and a molecular weight of 576.77 g/mol. Its IUPAC name is 3-[(2S,3R,4S,6S)-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-4-hydroxy-6-[(4E,6E,9Z)-3-hydroxy-6,8,10,12-tetramethyloctadeca-4,6,9-trien-2-yl]pyran-2-one.

Molecular Properties

Compound Name3-[(2S,3R,4S,6S)-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-4-hydroxy-6-[(4E,6E,9Z)-3-hydroxy-6,8,10,12-tetramethyloctadeca-4,6,9-trien-2-yl]pyran-2-one
PubChem CID54731533
Molecular FormulaC33H52O8
Molecular Weight576.77 g/mol
Exact Mass576.37
IUPAC Name3-[(2S,3R,4S,6S)-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-4-hydroxy-6-[(4E,6E,9Z)-3-hydroxy-6,8,10,12-tetramethyloctadeca-4,6,9-trien-2-yl]pyran-2-one
SMILESCCCCCCC(C)C/C(C)=C\C(C)/C=C(C)/C=C/C(O)C(C)c1cc(O)c([C@@H]2O[C@H](CO)C[C@H](O)[C@H]2O)c(=O)o1
InChIInChI=1S/C33H52O8/c1-7-8-9-10-11-20(2)14-22(4)16-23(5)15-21(3)12-13-26(35)24(6)29-18-27(36)30(33(39)41-29)32-31(38)28(37)17-25(19-34)40-32/h12-13,15-16,18,20,23-26,28,31-32,34-38H,7-11,14,17,19H2,1-6H3/b13-12+,21-15+,22-16-/t20?,23?,24?,25-,26?,28-,31+,32-/m0/s1
InChIKeyLLMOSORHDJFKHF-HRUAZXPYSA-N
XLogP5.44
TPSA140.59 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.77
LogP ≤ 55.44
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(2S,3R,4S,6S)-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-4-hydroxy-6-[(4E,6E,9Z)-3-hydroxy-6,8,10,12-tetramethyloctadeca-4,6,9-trien-2-yl]pyran-2-one?
The IUPAC name of 3-[(2S,3R,4S,6S)-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-4-hydroxy-6-[(4E,6E,9Z)-3-hydroxy-6,8,10,12-tetramethyloctadeca-4,6,9-trien-2-yl]pyran-2-one (CID 54731533) is 3-[(2S,3R,4S,6S)-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-4-hydroxy-6-[(4E,6E,9Z)-3-hydroxy-6,8,10,12-tetramethyloctadeca-4,6,9-trien-2-yl]pyran-2-one.
What is the SMILES notation for 3-[(2S,3R,4S,6S)-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-4-hydroxy-6-[(4E,6E,9Z)-3-hydroxy-6,8,10,12-tetramethyloctadeca-4,6,9-trien-2-yl]pyran-2-one?
The canonical SMILES for 3-[(2S,3R,4S,6S)-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-4-hydroxy-6-[(4E,6E,9Z)-3-hydroxy-6,8,10,12-tetramethyloctadeca-4,6,9-trien-2-yl]pyran-2-one is CCCCCCC(C)C/C(C)=C\C(C)/C=C(C)/C=C/C(O)C(C)c1cc(O)c([C@@H]2O[C@H](CO)C[C@H](O)[C@H]2O)c(=O)o1.
What is the InChIKey of 3-[(2S,3R,4S,6S)-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-4-hydroxy-6-[(4E,6E,9Z)-3-hydroxy-6,8,10,12-tetramethyloctadeca-4,6,9-trien-2-yl]pyran-2-one?
The InChIKey is LLMOSORHDJFKHF-HRUAZXPYSA-N. The full InChI is InChI=1S/C33H52O8/c1-7-8-9-10-11-20(2)14-22(4)16-23(5)15-21(3)12-13-26(35)24(6)29-18-27(36)30(33(39)41-29)32-31(38)28(37)17-25(19-34)40-32/h12-13,15-16,18,20,23-26,28,31-32,34-38H,7-11,14,17,19H2,1-6H3/b13-12+,21-15+,22-16-/t20?,23?,24?,25-,26?,28-,31+,32-/m0/s1.
What are the key properties of 3-[(2S,3R,4S,6S)-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-4-hydroxy-6-[(4E,6E,9Z)-3-hydroxy-6,8,10,12-tetramethyloctadeca-4,6,9-trien-2-yl]pyran-2-one?
3-[(2S,3R,4S,6S)-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-4-hydroxy-6-[(4E,6E,9Z)-3-hydroxy-6,8,10,12-tetramethyloctadeca-4,6,9-trien-2-yl]pyran-2-one has a molecular weight of 576.77 g/mol, XLogP of 5.44, 15 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S,3R,4S,6S)-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-4-hydroxy-6-[(4E,6E,9Z)-3-hydroxy-6,8,10,12-tetramethyloctadeca-4,6,9-trien-2-yl]pyran-2-one is sourced from PubChem (CID 54731533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).