(4S,7E,10S,13E,15R,16S)-15-hydroxy-4,10,16-trimethyl-1,5,11-trioxacyclohexadeca-7,13-diene-2,6,12-trione

C16H22O7 — CID 11198166

IUPAC(4S,7E,10S,13E,15R,16S)-15-hydroxy-4,10,16-trimethyl-1,5,11-trioxacyclohexadeca-7,13-diene-2,6,12-trione
SMILESC[C@@H]1OC(=O)C[C@H](C)OC(=O)/C=C/C[C@H](C)OC(=O)/C=C/[C@H]1O
InChIInChI=1S/C16H22O7/c1-10-5-4-6-14(18)22-11(2)9-16(20)23-12(3)13(17)7-8-15(19)21-10/h4,6-8,10-13,17H,5,9H2,1-3H3/b6-4+,8-7+/t10-,11-,12-,13+/m0/s1
InChIKeyLHDGUPDIEZSEGS-HRABQTKNSA-N
MW326.35 g/mol
LogP1.05
Rot. Bonds

About (4S,7E,10S,13E,15R,16S)-15-hydroxy-4,10,16-trimethyl-1,5,11-trioxacyclohexadeca-7,13-diene-2,6,12-trione

(4S,7E,10S,13E,15R,16S)-15-hydroxy-4,10,16-trimethyl-1,5,11-trioxacyclohexadeca-7,13-diene-2,6,12-trione (PubChem CID 11198166) has the molecular formula C16H22O7 and a molecular weight of 326.35 g/mol. Its IUPAC name is (4S,7E,10S,13E,15R,16S)-15-hydroxy-4,10,16-trimethyl-1,5,11-trioxacyclohexadeca-7,13-diene-2,6,12-trione.

Molecular Properties

Compound Name(4S,7E,10S,13E,15R,16S)-15-hydroxy-4,10,16-trimethyl-1,5,11-trioxacyclohexadeca-7,13-diene-2,6,12-trione
PubChem CID11198166
Molecular FormulaC16H22O7
Molecular Weight326.35 g/mol
Exact Mass326.14
IUPAC Name(4S,7E,10S,13E,15R,16S)-15-hydroxy-4,10,16-trimethyl-1,5,11-trioxacyclohexadeca-7,13-diene-2,6,12-trione
SMILESC[C@@H]1OC(=O)C[C@H](C)OC(=O)/C=C/C[C@H](C)OC(=O)/C=C/[C@H]1O
InChIInChI=1S/C16H22O7/c1-10-5-4-6-14(18)22-11(2)9-16(20)23-12(3)13(17)7-8-15(19)21-10/h4,6-8,10-13,17H,5,9H2,1-3H3/b6-4+,8-7+/t10-,11-,12-,13+/m0/s1
InChIKeyLHDGUPDIEZSEGS-HRABQTKNSA-N
XLogP1.05
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.35
LogP ≤ 51.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4S,7E,10S,13E,15R,16S)-15-hydroxy-4,10,16-trimethyl-1,5,11-trioxacyclohexadeca-7,13-diene-2,6,12-trione?
The IUPAC name of (4S,7E,10S,13E,15R,16S)-15-hydroxy-4,10,16-trimethyl-1,5,11-trioxacyclohexadeca-7,13-diene-2,6,12-trione (CID 11198166) is (4S,7E,10S,13E,15R,16S)-15-hydroxy-4,10,16-trimethyl-1,5,11-trioxacyclohexadeca-7,13-diene-2,6,12-trione.
What is the SMILES notation for (4S,7E,10S,13E,15R,16S)-15-hydroxy-4,10,16-trimethyl-1,5,11-trioxacyclohexadeca-7,13-diene-2,6,12-trione?
The canonical SMILES for (4S,7E,10S,13E,15R,16S)-15-hydroxy-4,10,16-trimethyl-1,5,11-trioxacyclohexadeca-7,13-diene-2,6,12-trione is C[C@@H]1OC(=O)C[C@H](C)OC(=O)/C=C/C[C@H](C)OC(=O)/C=C/[C@H]1O.
What is the InChIKey of (4S,7E,10S,13E,15R,16S)-15-hydroxy-4,10,16-trimethyl-1,5,11-trioxacyclohexadeca-7,13-diene-2,6,12-trione?
The InChIKey is LHDGUPDIEZSEGS-HRABQTKNSA-N. The full InChI is InChI=1S/C16H22O7/c1-10-5-4-6-14(18)22-11(2)9-16(20)23-12(3)13(17)7-8-15(19)21-10/h4,6-8,10-13,17H,5,9H2,1-3H3/b6-4+,8-7+/t10-,11-,12-,13+/m0/s1.
What are the key properties of (4S,7E,10S,13E,15R,16S)-15-hydroxy-4,10,16-trimethyl-1,5,11-trioxacyclohexadeca-7,13-diene-2,6,12-trione?
(4S,7E,10S,13E,15R,16S)-15-hydroxy-4,10,16-trimethyl-1,5,11-trioxacyclohexadeca-7,13-diene-2,6,12-trione has a molecular weight of 326.35 g/mol, XLogP of 1.05, 0 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,7E,10S,13E,15R,16S)-15-hydroxy-4,10,16-trimethyl-1,5,11-trioxacyclohexadeca-7,13-diene-2,6,12-trione is sourced from PubChem (CID 11198166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).