(4S,7E,9R,10S,13E,15R,16S)-9,15-dihydroxy-4,10,16-trimethyl-1,5,11-trioxacyclohexadeca-7,13-diene-2,6,12-trione

C16H22O8 — CID 10783458

IUPAC(4S,7E,9R,10S,13E,15R,16S)-9,15-dihydroxy-4,10,16-trimethyl-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](C)OC(=O)/C=C/[C@H]1O
InChIInChI=1S/C16H22O8/c1-9-8-16(21)24-11(3)13(18)5-7-15(20)23-10(2)12(17)4-6-14(19)22-9/h4-7,9-13,17-18H,8H2,1-3H3/b6-4+,7-5+/t9-,10-,11-,12+,13+/m0/s1
InChIKeyMJMMUATWVTYSFD-FTXQSDARSA-N
MW342.34 g/mol
LogP0.02
Rot. Bonds

About (4S,7E,9R,10S,13E,15R,16S)-9,15-dihydroxy-4,10,16-trimethyl-1,5,11-trioxacyclohexadeca-7,13-diene-2,6,12-trione

(4S,7E,9R,10S,13E,15R,16S)-9,15-dihydroxy-4,10,16-trimethyl-1,5,11-trioxacyclohexadeca-7,13-diene-2,6,12-trione (PubChem CID 10783458) has the molecular formula C16H22O8 and a molecular weight of 342.34 g/mol. Its IUPAC name is (4S,7E,9R,10S,13E,15R,16S)-9,15-dihydroxy-4,10,16-trimethyl-1,5,11-trioxacyclohexadeca-7,13-diene-2,6,12-trione.

Molecular Properties

Compound Name(4S,7E,9R,10S,13E,15R,16S)-9,15-dihydroxy-4,10,16-trimethyl-1,5,11-trioxacyclohexadeca-7,13-diene-2,6,12-trione
PubChem CID10783458
Molecular FormulaC16H22O8
Molecular Weight342.34 g/mol
Exact Mass342.13
IUPAC Name(4S,7E,9R,10S,13E,15R,16S)-9,15-dihydroxy-4,10,16-trimethyl-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](C)OC(=O)/C=C/[C@H]1O
InChIInChI=1S/C16H22O8/c1-9-8-16(21)24-11(3)13(18)5-7-15(20)23-10(2)12(17)4-6-14(19)22-9/h4-7,9-13,17-18H,8H2,1-3H3/b6-4+,7-5+/t9-,10-,11-,12+,13+/m0/s1
InChIKeyMJMMUATWVTYSFD-FTXQSDARSA-N
XLogP0.02
TPSA119.36 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds
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 (4S,7E,9R,10S,13E,15R,16S)-9,15-dihydroxy-4,10,16-trimethyl-1,5,11-trioxacyclohexadeca-7,13-diene-2,6,12-trione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S,7E,9R,10S,13E,15R,16S)-9,15-dihydroxy-4,10,16-trimethyl-1,5,11-trioxacyclohexadeca-7,13-diene-2,6,12-trione?
The IUPAC name of (4S,7E,9R,10S,13E,15R,16S)-9,15-dihydroxy-4,10,16-trimethyl-1,5,11-trioxacyclohexadeca-7,13-diene-2,6,12-trione (CID 10783458) is (4S,7E,9R,10S,13E,15R,16S)-9,15-dihydroxy-4,10,16-trimethyl-1,5,11-trioxacyclohexadeca-7,13-diene-2,6,12-trione.
What is the SMILES notation for (4S,7E,9R,10S,13E,15R,16S)-9,15-dihydroxy-4,10,16-trimethyl-1,5,11-trioxacyclohexadeca-7,13-diene-2,6,12-trione?
The canonical SMILES for (4S,7E,9R,10S,13E,15R,16S)-9,15-dihydroxy-4,10,16-trimethyl-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](C)OC(=O)/C=C/[C@H]1O.
What is the InChIKey of (4S,7E,9R,10S,13E,15R,16S)-9,15-dihydroxy-4,10,16-trimethyl-1,5,11-trioxacyclohexadeca-7,13-diene-2,6,12-trione?
The InChIKey is MJMMUATWVTYSFD-FTXQSDARSA-N. The full InChI is InChI=1S/C16H22O8/c1-9-8-16(21)24-11(3)13(18)5-7-15(20)23-10(2)12(17)4-6-14(19)22-9/h4-7,9-13,17-18H,8H2,1-3H3/b6-4+,7-5+/t9-,10-,11-,12+,13+/m0/s1.
What are the key properties of (4S,7E,9R,10S,13E,15R,16S)-9,15-dihydroxy-4,10,16-trimethyl-1,5,11-trioxacyclohexadeca-7,13-diene-2,6,12-trione?
(4S,7E,9R,10S,13E,15R,16S)-9,15-dihydroxy-4,10,16-trimethyl-1,5,11-trioxacyclohexadeca-7,13-diene-2,6,12-trione has a molecular weight of 342.34 g/mol, XLogP of 0.02, 0 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,7E,9R,10S,13E,15R,16S)-9,15-dihydroxy-4,10,16-trimethyl-1,5,11-trioxacyclohexadeca-7,13-diene-2,6,12-trione is sourced from PubChem (CID 10783458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).