(2R,6R,7Z,11S,12R,13Z)-12-hydroxy-6-[(1S)-1-hydroxyethyl]-2,11-dimethyl-1,5,10-trioxacyclopentadeca-7,13-diene-4,9,15-trione

C16H22O8 — CID 163065425

IUPAC(2R,6R,7Z,11S,12R,13Z)-12-hydroxy-6-[(1S)-1-hydroxyethyl]-2,11-dimethyl-1,5,10-trioxacyclopentadeca-7,13-diene-4,9,15-trione
SMILESC[C@@H]1CC(=O)O[C@@H]([C@H](C)O)/C=C\C(=O)O[C@@H](C)[C@H](O)/C=C\C(=O)O1
InChIInChI=1S/C16H22O8/c1-9-8-16(21)24-13(10(2)17)5-7-15(20)23-11(3)12(18)4-6-14(19)22-9/h4-7,9-13,17-18H,8H2,1-3H3/b6-4-,7-5-/t9-,10+,11+,12-,13-/m1/s1
InChIKeyIGBLHBGVKNSTOR-JKSOZXNYSA-N
MW342.34 g/mol
LogP0.02
Rot. Bonds1

About (2R,6R,7Z,11S,12R,13Z)-12-hydroxy-6-[(1S)-1-hydroxyethyl]-2,11-dimethyl-1,5,10-trioxacyclopentadeca-7,13-diene-4,9,15-trione

(2R,6R,7Z,11S,12R,13Z)-12-hydroxy-6-[(1S)-1-hydroxyethyl]-2,11-dimethyl-1,5,10-trioxacyclopentadeca-7,13-diene-4,9,15-trione (PubChem CID 163065425) has the molecular formula C16H22O8 and a molecular weight of 342.34 g/mol. Its IUPAC name is (2R,6R,7Z,11S,12R,13Z)-12-hydroxy-6-[(1S)-1-hydroxyethyl]-2,11-dimethyl-1,5,10-trioxacyclopentadeca-7,13-diene-4,9,15-trione.

Molecular Properties

Compound Name(2R,6R,7Z,11S,12R,13Z)-12-hydroxy-6-[(1S)-1-hydroxyethyl]-2,11-dimethyl-1,5,10-trioxacyclopentadeca-7,13-diene-4,9,15-trione
PubChem CID163065425
Molecular FormulaC16H22O8
Molecular Weight342.34 g/mol
Exact Mass342.13
IUPAC Name(2R,6R,7Z,11S,12R,13Z)-12-hydroxy-6-[(1S)-1-hydroxyethyl]-2,11-dimethyl-1,5,10-trioxacyclopentadeca-7,13-diene-4,9,15-trione
SMILESC[C@@H]1CC(=O)O[C@@H]([C@H](C)O)/C=C\C(=O)O[C@@H](C)[C@H](O)/C=C\C(=O)O1
InChIInChI=1S/C16H22O8/c1-9-8-16(21)24-13(10(2)17)5-7-15(20)23-11(3)12(18)4-6-14(19)22-9/h4-7,9-13,17-18H,8H2,1-3H3/b6-4-,7-5-/t9-,10+,11+,12-,13-/m1/s1
InChIKeyIGBLHBGVKNSTOR-JKSOZXNYSA-N
XLogP0.02
TPSA119.36 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.34
LogP ≤ 50.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze (2R,6R,7Z,11S,12R,13Z)-12-hydroxy-6-[(1S)-1-hydroxyethyl]-2,11-dimethyl-1,5,10-trioxacyclopentadeca-7,13-diene-4,9,15-trione with MolForge

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Related Compounds

(4R,7E,9S,10R,13E,15R,16S)-9,15-dihydroxy-4,10,16-trimethyl-1,5,11-trioxacyclohexadeca-7,13-diene-2,6,12-trione
CID 163041353
(4R,7Z,9R,10S,13Z,15R,16R)-9,15-dihydroxy-4,10,16-trimethyl-1,5,11-trioxacyclohexadeca-7,13-diene-2,6,12-trione
CID 163041350
(2S,3R)-3-hydroxy-2-methyl-2,3-dihydropyran-6-one
CID 10080412
(4S,7E,9R,13E,15R,16S)-9,15-dihydroxy-4,16-dimethyl-10-(trifluoromethyl)-1,5,11-trioxacyclohexadeca-7,13-diene-2,6,12-trione
CID 177385257
(3E,5R,6R,9E,11R,14R)-5,11-dihydroxy-6,14-dimethyl-1,7-dioxacyclotetradeca-3,9-diene-2,8-dione
CID 42644295
(3E,5S,6R,9E,11R,14R)-5,11-dihydroxy-6,14-dimethyl-1,7-dioxacyclotetradeca-3,9-diene-2,8-dione
CID 10469094
(4R,7Z,9R,10S,13Z,15R,16S)-9,15-dihydroxy-10,16-dimethyl-4-phenyl-1,5,11-trioxacyclohexadeca-7,13-diene-2,6,12-trione
CID 142724544
9-hydroxy-10,16-dimethyl-4-(2-oxopropyl)-1,5,11-trioxacyclohexadeca-7,13-diene-2,6,12-trione
CID 91484889
(2R,3S)-2,3-dimethyl-2,3-dihydropyran-6-one
CID 14056133
(3E,5R,6S,9R,14S)-5-hydroxy-9-[(6S)-3-[(3E,5R,6S,9R,14S)-5-hydroxy-6,14-dimethyl-2,8,11-trioxo-1,7-dioxacyclotetradec-3-en-9-yl]-6-methyl-2,4-dioxooxan-3-yl]-6,14-dimethyl-1,7-dioxacyclotetradec-3-ene-2,8,11-trione
CID 134716623
(3Z,5S,8R,11Z,13S,16R)-5,13-dihydroxy-8,16-dimethyl-1,9-dioxacyclohexadeca-3,11-diene-2,10-dione
CID 24871236
(3E,5R,6S,19S)-5,6-dihydroxy-19-methyl-1-oxacyclononadec-3-en-2-one
CID 162811668

Frequently Asked Questions

What is the IUPAC name of (2R,6R,7Z,11S,12R,13Z)-12-hydroxy-6-[(1S)-1-hydroxyethyl]-2,11-dimethyl-1,5,10-trioxacyclopentadeca-7,13-diene-4,9,15-trione?
The IUPAC name of (2R,6R,7Z,11S,12R,13Z)-12-hydroxy-6-[(1S)-1-hydroxyethyl]-2,11-dimethyl-1,5,10-trioxacyclopentadeca-7,13-diene-4,9,15-trione (CID 163065425) is (2R,6R,7Z,11S,12R,13Z)-12-hydroxy-6-[(1S)-1-hydroxyethyl]-2,11-dimethyl-1,5,10-trioxacyclopentadeca-7,13-diene-4,9,15-trione.
What is the SMILES notation for (2R,6R,7Z,11S,12R,13Z)-12-hydroxy-6-[(1S)-1-hydroxyethyl]-2,11-dimethyl-1,5,10-trioxacyclopentadeca-7,13-diene-4,9,15-trione?
The canonical SMILES for (2R,6R,7Z,11S,12R,13Z)-12-hydroxy-6-[(1S)-1-hydroxyethyl]-2,11-dimethyl-1,5,10-trioxacyclopentadeca-7,13-diene-4,9,15-trione is C[C@@H]1CC(=O)O[C@@H]([C@H](C)O)/C=C\C(=O)O[C@@H](C)[C@H](O)/C=C\C(=O)O1.
What is the InChIKey of (2R,6R,7Z,11S,12R,13Z)-12-hydroxy-6-[(1S)-1-hydroxyethyl]-2,11-dimethyl-1,5,10-trioxacyclopentadeca-7,13-diene-4,9,15-trione?
The InChIKey is IGBLHBGVKNSTOR-JKSOZXNYSA-N. The full InChI is InChI=1S/C16H22O8/c1-9-8-16(21)24-13(10(2)17)5-7-15(20)23-11(3)12(18)4-6-14(19)22-9/h4-7,9-13,17-18H,8H2,1-3H3/b6-4-,7-5-/t9-,10+,11+,12-,13-/m1/s1.
What are the key properties of (2R,6R,7Z,11S,12R,13Z)-12-hydroxy-6-[(1S)-1-hydroxyethyl]-2,11-dimethyl-1,5,10-trioxacyclopentadeca-7,13-diene-4,9,15-trione?
(2R,6R,7Z,11S,12R,13Z)-12-hydroxy-6-[(1S)-1-hydroxyethyl]-2,11-dimethyl-1,5,10-trioxacyclopentadeca-7,13-diene-4,9,15-trione has a molecular weight of 342.34 g/mol, XLogP of 0.02, 1 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,6R,7Z,11S,12R,13Z)-12-hydroxy-6-[(1S)-1-hydroxyethyl]-2,11-dimethyl-1,5,10-trioxacyclopentadeca-7,13-diene-4,9,15-trione is sourced from PubChem (CID 163065425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).