(1R,2R,3E,7S,11E,13S,15S)-2-hydroxy-7-methyl-15-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-5-one

C22H34O9 — CID 5468580

IUPAC(1R,2R,3E,7S,11E,13S,15S)-2-hydroxy-7-methyl-15-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-5-one
SMILESC[C@H]1CCC/C=C/[C@@H]2C[C@H](OC3OC(CO)C(O)C(O)C3O)C[C@H]2[C@H](O)/C=C/C(=O)O1
InChIInChI=1S/C22H34O9/c1-12-5-3-2-4-6-13-9-14(10-15(13)16(24)7-8-18(25)29-12)30-22-21(28)20(27)19(26)17(11-23)31-22/h4,6-8,12-17,19-24,26-28H,2-3,5,9-11H2,1H3/b6-4+,8-7+/t12-,13+,14-,15+,16+,17?,19?,20?,21?,22?/m0/s1
InChIKeyWMQPIXSJUDBUIO-BZTFNWKCSA-N
MW442.51 g/mol
LogP-0.21
Rot. Bonds3

About (1R,2R,3E,7S,11E,13S,15S)-2-hydroxy-7-methyl-15-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-5-one

(1R,2R,3E,7S,11E,13S,15S)-2-hydroxy-7-methyl-15-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-5-one (PubChem CID 5468580) has the molecular formula C22H34O9 and a molecular weight of 442.51 g/mol. Its IUPAC name is (1R,2R,3E,7S,11E,13S,15S)-2-hydroxy-7-methyl-15-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-5-one.

Molecular Properties

Compound Name(1R,2R,3E,7S,11E,13S,15S)-2-hydroxy-7-methyl-15-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-5-one
PubChem CID5468580
Molecular FormulaC22H34O9
Molecular Weight442.51 g/mol
Exact Mass442.22
IUPAC Name(1R,2R,3E,7S,11E,13S,15S)-2-hydroxy-7-methyl-15-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-5-one
SMILESC[C@H]1CCC/C=C/[C@@H]2C[C@H](OC3OC(CO)C(O)C(O)C3O)C[C@H]2[C@H](O)/C=C/C(=O)O1
InChIInChI=1S/C22H34O9/c1-12-5-3-2-4-6-13-9-14(10-15(13)16(24)7-8-18(25)29-12)30-22-21(28)20(27)19(26)17(11-23)31-22/h4,6-8,12-17,19-24,26-28H,2-3,5,9-11H2,1H3/b6-4+,8-7+/t12-,13+,14-,15+,16+,17?,19?,20?,21?,22?/m0/s1
InChIKeyWMQPIXSJUDBUIO-BZTFNWKCSA-N
XLogP-0.21
TPSA145.91 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.51
LogP ≤ 5-0.21
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (1R,2R,3E,7S,11E,13S,15S)-2-hydroxy-7-methyl-15-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,3E,7S,11E,13S,15S)-2-hydroxy-7-methyl-15-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-5-one?
The IUPAC name of (1R,2R,3E,7S,11E,13S,15S)-2-hydroxy-7-methyl-15-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-5-one (CID 5468580) is (1R,2R,3E,7S,11E,13S,15S)-2-hydroxy-7-methyl-15-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-5-one.
What is the SMILES notation for (1R,2R,3E,7S,11E,13S,15S)-2-hydroxy-7-methyl-15-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-5-one?
The canonical SMILES for (1R,2R,3E,7S,11E,13S,15S)-2-hydroxy-7-methyl-15-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-5-one is C[C@H]1CCC/C=C/[C@@H]2C[C@H](OC3OC(CO)C(O)C(O)C3O)C[C@H]2[C@H](O)/C=C/C(=O)O1.
What is the InChIKey of (1R,2R,3E,7S,11E,13S,15S)-2-hydroxy-7-methyl-15-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-5-one?
The InChIKey is WMQPIXSJUDBUIO-BZTFNWKCSA-N. The full InChI is InChI=1S/C22H34O9/c1-12-5-3-2-4-6-13-9-14(10-15(13)16(24)7-8-18(25)29-12)30-22-21(28)20(27)19(26)17(11-23)31-22/h4,6-8,12-17,19-24,26-28H,2-3,5,9-11H2,1H3/b6-4+,8-7+/t12-,13+,14-,15+,16+,17?,19?,20?,21?,22?/m0/s1.
What are the key properties of (1R,2R,3E,7S,11E,13S,15S)-2-hydroxy-7-methyl-15-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-5-one?
(1R,2R,3E,7S,11E,13S,15S)-2-hydroxy-7-methyl-15-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-5-one has a molecular weight of 442.51 g/mol, XLogP of -0.21, 3 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3E,7S,11E,13S,15S)-2-hydroxy-7-methyl-15-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-5-one is sourced from PubChem (CID 5468580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).