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

C16H20O8 — CID 10830984

IUPAC(4S,7E,9R,10S,13E,16S)-9-hydroxy-4,10,16-trimethyl-1,5,11-trioxacyclohexadeca-7,13-diene-2,6,12,15-tetrone
SMILESC[C@@H]1OC(=O)C[C@H](C)OC(=O)/C=C/[C@@H](O)[C@H](C)OC(=O)/C=C/C1=O
InChIInChI=1S/C16H20O8/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/h4-7,9-12,17H,8H2,1-3H3/b6-4+,7-5+/t9-,10-,11-,12+/m0/s1
InChIKeyBUJQDSFTDISLDT-SEDYQILSSA-N
MW340.33 g/mol
LogP0.23
Rot. Bonds

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

(4S,7E,9R,10S,13E,16S)-9-hydroxy-4,10,16-trimethyl-1,5,11-trioxacyclohexadeca-7,13-diene-2,6,12,15-tetrone (PubChem CID 10830984) has the molecular formula C16H20O8 and a molecular weight of 340.33 g/mol. Its IUPAC name is (4S,7E,9R,10S,13E,16S)-9-hydroxy-4,10,16-trimethyl-1,5,11-trioxacyclohexadeca-7,13-diene-2,6,12,15-tetrone.

Molecular Properties

Compound Name(4S,7E,9R,10S,13E,16S)-9-hydroxy-4,10,16-trimethyl-1,5,11-trioxacyclohexadeca-7,13-diene-2,6,12,15-tetrone
PubChem CID10830984
Molecular FormulaC16H20O8
Molecular Weight340.33 g/mol
Exact Mass340.12
IUPAC Name(4S,7E,9R,10S,13E,16S)-9-hydroxy-4,10,16-trimethyl-1,5,11-trioxacyclohexadeca-7,13-diene-2,6,12,15-tetrone
SMILESC[C@@H]1OC(=O)C[C@H](C)OC(=O)/C=C/[C@@H](O)[C@H](C)OC(=O)/C=C/C1=O
InChIInChI=1S/C16H20O8/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/h4-7,9-12,17H,8H2,1-3H3/b6-4+,7-5+/t9-,10-,11-,12+/m0/s1
InChIKeyBUJQDSFTDISLDT-SEDYQILSSA-N
XLogP0.23
TPSA116.20 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.33
LogP ≤ 50.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (4S,7E,9R,10S,13E,16S)-9-hydroxy-4,10,16-trimethyl-1,5,11-trioxacyclohexadeca-7,13-diene-2,6,12,15-tetrone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S,7E,9R,10S,13E,16S)-9-hydroxy-4,10,16-trimethyl-1,5,11-trioxacyclohexadeca-7,13-diene-2,6,12,15-tetrone?
The IUPAC name of (4S,7E,9R,10S,13E,16S)-9-hydroxy-4,10,16-trimethyl-1,5,11-trioxacyclohexadeca-7,13-diene-2,6,12,15-tetrone (CID 10830984) is (4S,7E,9R,10S,13E,16S)-9-hydroxy-4,10,16-trimethyl-1,5,11-trioxacyclohexadeca-7,13-diene-2,6,12,15-tetrone.
What is the SMILES notation for (4S,7E,9R,10S,13E,16S)-9-hydroxy-4,10,16-trimethyl-1,5,11-trioxacyclohexadeca-7,13-diene-2,6,12,15-tetrone?
The canonical SMILES for (4S,7E,9R,10S,13E,16S)-9-hydroxy-4,10,16-trimethyl-1,5,11-trioxacyclohexadeca-7,13-diene-2,6,12,15-tetrone is C[C@@H]1OC(=O)C[C@H](C)OC(=O)/C=C/[C@@H](O)[C@H](C)OC(=O)/C=C/C1=O.
What is the InChIKey of (4S,7E,9R,10S,13E,16S)-9-hydroxy-4,10,16-trimethyl-1,5,11-trioxacyclohexadeca-7,13-diene-2,6,12,15-tetrone?
The InChIKey is BUJQDSFTDISLDT-SEDYQILSSA-N. The full InChI is InChI=1S/C16H20O8/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/h4-7,9-12,17H,8H2,1-3H3/b6-4+,7-5+/t9-,10-,11-,12+/m0/s1.
What are the key properties of (4S,7E,9R,10S,13E,16S)-9-hydroxy-4,10,16-trimethyl-1,5,11-trioxacyclohexadeca-7,13-diene-2,6,12,15-tetrone?
(4S,7E,9R,10S,13E,16S)-9-hydroxy-4,10,16-trimethyl-1,5,11-trioxacyclohexadeca-7,13-diene-2,6,12,15-tetrone has a molecular weight of 340.33 g/mol, XLogP of 0.23, 0 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,7E,9R,10S,13E,16S)-9-hydroxy-4,10,16-trimethyl-1,5,11-trioxacyclohexadeca-7,13-diene-2,6,12,15-tetrone is sourced from PubChem (CID 10830984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).