(2S,3S,10S)-2-hydroxy-3-[(1S)-1-hydroxyheptyl]-10-[(E,1R)-1,2,6-trihydroxyhex-4-enyl]-6,14-dioxatricyclo[10.3.0.04,8]pentadeca-1(12),4(8)-diene-5,7,13,15-tetrone

C26H34O11 — CID 25243594

IUPAC(2S,3S,10S)-2-hydroxy-3-[(1S)-1-hydroxyheptyl]-10-[(E,1R)-1,2,6-trihydroxyhex-4-enyl]-6,14-dioxatricyclo[10.3.0.04,8]pentadeca-1(12),4(8)-diene-5,7,13,15-tetrone
SMILESCCCCCC[C@H](O)[C@@H]1C2=C(C[C@H]([C@@H](O)C(O)C/C=C/CO)CC3=C(C(=O)OC3=O)[C@H]1O)C(=O)OC2=O
InChIInChI=1S/C26H34O11/c1-2-3-4-5-8-16(28)20-18-14(23(32)36-25(18)34)11-13(21(30)17(29)9-6-7-10-27)12-15-19(22(20)31)26(35)37-24(15)33/h6-7,13,16-17,20-22,27-31H,2-5,8-12H2,1H3/b7-6+/t13-,16-,17?,20+,21+,22+/m0/s1
InChIKeyGMIDBRPHCFRJEG-NDAVHJNJSA-N
MW522.55 g/mol
LogP0.13
Rot. Bonds11

About (2S,3S,10S)-2-hydroxy-3-[(1S)-1-hydroxyheptyl]-10-[(E,1R)-1,2,6-trihydroxyhex-4-enyl]-6,14-dioxatricyclo[10.3.0.04,8]pentadeca-1(12),4(8)-diene-5,7,13,15-tetrone

(2S,3S,10S)-2-hydroxy-3-[(1S)-1-hydroxyheptyl]-10-[(E,1R)-1,2,6-trihydroxyhex-4-enyl]-6,14-dioxatricyclo[10.3.0.04,8]pentadeca-1(12),4(8)-diene-5,7,13,15-tetrone (PubChem CID 25243594) has the molecular formula C26H34O11 and a molecular weight of 522.55 g/mol. Its IUPAC name is (2S,3S,10S)-2-hydroxy-3-[(1S)-1-hydroxyheptyl]-10-[(E,1R)-1,2,6-trihydroxyhex-4-enyl]-6,14-dioxatricyclo[10.3.0.04,8]pentadeca-1(12),4(8)-diene-5,7,13,15-tetrone.

Molecular Properties

Compound Name(2S,3S,10S)-2-hydroxy-3-[(1S)-1-hydroxyheptyl]-10-[(E,1R)-1,2,6-trihydroxyhex-4-enyl]-6,14-dioxatricyclo[10.3.0.04,8]pentadeca-1(12),4(8)-diene-5,7,13,15-tetrone
PubChem CID25243594
Molecular FormulaC26H34O11
Molecular Weight522.55 g/mol
Exact Mass522.21
IUPAC Name(2S,3S,10S)-2-hydroxy-3-[(1S)-1-hydroxyheptyl]-10-[(E,1R)-1,2,6-trihydroxyhex-4-enyl]-6,14-dioxatricyclo[10.3.0.04,8]pentadeca-1(12),4(8)-diene-5,7,13,15-tetrone
SMILESCCCCCC[C@H](O)[C@@H]1C2=C(C[C@H]([C@@H](O)C(O)C/C=C/CO)CC3=C(C(=O)OC3=O)[C@H]1O)C(=O)OC2=O
InChIInChI=1S/C26H34O11/c1-2-3-4-5-8-16(28)20-18-14(23(32)36-25(18)34)11-13(21(30)17(29)9-6-7-10-27)12-15-19(22(20)31)26(35)37-24(15)33/h6-7,13,16-17,20-22,27-31H,2-5,8-12H2,1H3/b7-6+/t13-,16-,17?,20+,21+,22+/m0/s1
InChIKeyGMIDBRPHCFRJEG-NDAVHJNJSA-N
XLogP0.13
TPSA187.89 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.55
LogP ≤ 50.13
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,10S)-2-hydroxy-3-[(1S)-1-hydroxyheptyl]-10-[(E,1R)-1,2,6-trihydroxyhex-4-enyl]-6,14-dioxatricyclo[10.3.0.04,8]pentadeca-1(12),4(8)-diene-5,7,13,15-tetrone?
The IUPAC name of (2S,3S,10S)-2-hydroxy-3-[(1S)-1-hydroxyheptyl]-10-[(E,1R)-1,2,6-trihydroxyhex-4-enyl]-6,14-dioxatricyclo[10.3.0.04,8]pentadeca-1(12),4(8)-diene-5,7,13,15-tetrone (CID 25243594) is (2S,3S,10S)-2-hydroxy-3-[(1S)-1-hydroxyheptyl]-10-[(E,1R)-1,2,6-trihydroxyhex-4-enyl]-6,14-dioxatricyclo[10.3.0.04,8]pentadeca-1(12),4(8)-diene-5,7,13,15-tetrone.
What is the SMILES notation for (2S,3S,10S)-2-hydroxy-3-[(1S)-1-hydroxyheptyl]-10-[(E,1R)-1,2,6-trihydroxyhex-4-enyl]-6,14-dioxatricyclo[10.3.0.04,8]pentadeca-1(12),4(8)-diene-5,7,13,15-tetrone?
The canonical SMILES for (2S,3S,10S)-2-hydroxy-3-[(1S)-1-hydroxyheptyl]-10-[(E,1R)-1,2,6-trihydroxyhex-4-enyl]-6,14-dioxatricyclo[10.3.0.04,8]pentadeca-1(12),4(8)-diene-5,7,13,15-tetrone is CCCCCC[C@H](O)[C@@H]1C2=C(C[C@H]([C@@H](O)C(O)C/C=C/CO)CC3=C(C(=O)OC3=O)[C@H]1O)C(=O)OC2=O.
What is the InChIKey of (2S,3S,10S)-2-hydroxy-3-[(1S)-1-hydroxyheptyl]-10-[(E,1R)-1,2,6-trihydroxyhex-4-enyl]-6,14-dioxatricyclo[10.3.0.04,8]pentadeca-1(12),4(8)-diene-5,7,13,15-tetrone?
The InChIKey is GMIDBRPHCFRJEG-NDAVHJNJSA-N. The full InChI is InChI=1S/C26H34O11/c1-2-3-4-5-8-16(28)20-18-14(23(32)36-25(18)34)11-13(21(30)17(29)9-6-7-10-27)12-15-19(22(20)31)26(35)37-24(15)33/h6-7,13,16-17,20-22,27-31H,2-5,8-12H2,1H3/b7-6+/t13-,16-,17?,20+,21+,22+/m0/s1.
What are the key properties of (2S,3S,10S)-2-hydroxy-3-[(1S)-1-hydroxyheptyl]-10-[(E,1R)-1,2,6-trihydroxyhex-4-enyl]-6,14-dioxatricyclo[10.3.0.04,8]pentadeca-1(12),4(8)-diene-5,7,13,15-tetrone?
(2S,3S,10S)-2-hydroxy-3-[(1S)-1-hydroxyheptyl]-10-[(E,1R)-1,2,6-trihydroxyhex-4-enyl]-6,14-dioxatricyclo[10.3.0.04,8]pentadeca-1(12),4(8)-diene-5,7,13,15-tetrone has a molecular weight of 522.55 g/mol, XLogP of 0.13, 11 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,10S)-2-hydroxy-3-[(1S)-1-hydroxyheptyl]-10-[(E,1R)-1,2,6-trihydroxyhex-4-enyl]-6,14-dioxatricyclo[10.3.0.04,8]pentadeca-1(12),4(8)-diene-5,7,13,15-tetrone is sourced from PubChem (CID 25243594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).