(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

C21H24O8 — CID 142724544

IUPAC(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
SMILESC[C@@H]1OC(=O)/C=C\[C@@H](O)[C@H](C)OC(=O)C[C@H](c2ccccc2)OC(=O)/C=C\[C@H]1O
InChIInChI=1S/C21H24O8/c1-13-16(22)9-11-20(25)29-18(15-6-4-3-5-7-15)12-21(26)28-14(2)17(23)8-10-19(24)27-13/h3-11,13-14,16-18,22-23H,12H2,1-2H3/b10-8-,11-9-/t13-,14-,16+,17+,18+/m0/s1
InChIKeyVHIXBXWBELIWPZ-PJUIRXOOSA-N
MW404.42 g/mol
LogP1.37
Rot. Bonds1

About (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

(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 (PubChem CID 142724544) has the molecular formula C21H24O8 and a molecular weight of 404.42 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID142724544
Molecular FormulaC21H24O8
Molecular Weight404.42 g/mol
Exact Mass404.15
IUPAC Name(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
SMILESC[C@@H]1OC(=O)/C=C\[C@@H](O)[C@H](C)OC(=O)C[C@H](c2ccccc2)OC(=O)/C=C\[C@H]1O
InChIInChI=1S/C21H24O8/c1-13-16(22)9-11-20(25)29-18(15-6-4-3-5-7-15)12-21(26)28-14(2)17(23)8-10-19(24)27-13/h3-11,13-14,16-18,22-23H,12H2,1-2H3/b10-8-,11-9-/t13-,14-,16+,17+,18+/m0/s1
InChIKeyVHIXBXWBELIWPZ-PJUIRXOOSA-N
XLogP1.37
TPSA119.36 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.42
LogP ≤ 51.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (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 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
(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
5-phenyloxolane-2,3-dione
CID 14450727
(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
(7E,9R,10S,15R,16S)-11-benzyl-9,15-dihydroxy-4,10,16-trimethyl-1,5-dioxa-11-azacyclohexadec-7-ene-2,6,12-trione
CID 177449743
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
(4R,5S,6R)-4-(benzylamino)-5-hydroxy-6-methyloxan-2-one
CID 11183931

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@@H]1OC(=O)/C=C\[C@@H](O)[C@H](C)OC(=O)C[C@H](c2ccccc2)OC(=O)/C=C\[C@H]1O.
What is the InChIKey of (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?
The InChIKey is VHIXBXWBELIWPZ-PJUIRXOOSA-N. The full InChI is InChI=1S/C21H24O8/c1-13-16(22)9-11-20(25)29-18(15-6-4-3-5-7-15)12-21(26)28-14(2)17(23)8-10-19(24)27-13/h3-11,13-14,16-18,22-23H,12H2,1-2H3/b10-8-,11-9-/t13-,14-,16+,17+,18+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 404.42 g/mol, XLogP of 1.37, 1 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 142724544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).