(4R,7Z,9R,10S,16S)-9-hydroxy-4,10,16-trimethyl-1,5,11-trioxacyclohexadec-7-ene-2,6,12,15-tetrone

C16H22O8 — CID 101012947

IUPAC(4R,7Z,9R,10S,16S)-9-hydroxy-4,10,16-trimethyl-1,5,11-trioxacyclohexadec-7-ene-2,6,12,15-tetrone
SMILESC[C@@H]1CC(=O)O[C@@H](C)C(=O)CCC(=O)O[C@@H](C)[C@H](O)/C=C\C(=O)O1
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/h4,6,9-12,17H,5,7-8H2,1-3H3/b6-4-/t9-,10+,11+,12-/m1/s1
InChIKeyOJDUZZJLGZZTSF-RQKWENOMSA-N
MW342.34 g/mol
LogP0.45
Rot. Bonds

About (4R,7Z,9R,10S,16S)-9-hydroxy-4,10,16-trimethyl-1,5,11-trioxacyclohexadec-7-ene-2,6,12,15-tetrone

(4R,7Z,9R,10S,16S)-9-hydroxy-4,10,16-trimethyl-1,5,11-trioxacyclohexadec-7-ene-2,6,12,15-tetrone (PubChem CID 101012947) has the molecular formula C16H22O8 and a molecular weight of 342.34 g/mol. Its IUPAC name is (4R,7Z,9R,10S,16S)-9-hydroxy-4,10,16-trimethyl-1,5,11-trioxacyclohexadec-7-ene-2,6,12,15-tetrone.

Molecular Properties

Compound Name(4R,7Z,9R,10S,16S)-9-hydroxy-4,10,16-trimethyl-1,5,11-trioxacyclohexadec-7-ene-2,6,12,15-tetrone
PubChem CID101012947
Molecular FormulaC16H22O8
Molecular Weight342.34 g/mol
Exact Mass342.13
IUPAC Name(4R,7Z,9R,10S,16S)-9-hydroxy-4,10,16-trimethyl-1,5,11-trioxacyclohexadec-7-ene-2,6,12,15-tetrone
SMILESC[C@@H]1CC(=O)O[C@@H](C)C(=O)CCC(=O)O[C@@H](C)[C@H](O)/C=C\C(=O)O1
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/h4,6,9-12,17H,5,7-8H2,1-3H3/b6-4-/t9-,10+,11+,12-/m1/s1
InChIKeyOJDUZZJLGZZTSF-RQKWENOMSA-N
XLogP0.45
TPSA116.20 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.34
LogP ≤ 50.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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 (4R,7Z,9R,10S,16S)-9-hydroxy-4,10,16-trimethyl-1,5,11-trioxacyclohexadec-7-ene-2,6,12,15-tetrone?
The IUPAC name of (4R,7Z,9R,10S,16S)-9-hydroxy-4,10,16-trimethyl-1,5,11-trioxacyclohexadec-7-ene-2,6,12,15-tetrone (CID 101012947) is (4R,7Z,9R,10S,16S)-9-hydroxy-4,10,16-trimethyl-1,5,11-trioxacyclohexadec-7-ene-2,6,12,15-tetrone.
What is the SMILES notation for (4R,7Z,9R,10S,16S)-9-hydroxy-4,10,16-trimethyl-1,5,11-trioxacyclohexadec-7-ene-2,6,12,15-tetrone?
The canonical SMILES for (4R,7Z,9R,10S,16S)-9-hydroxy-4,10,16-trimethyl-1,5,11-trioxacyclohexadec-7-ene-2,6,12,15-tetrone is C[C@@H]1CC(=O)O[C@@H](C)C(=O)CCC(=O)O[C@@H](C)[C@H](O)/C=C\C(=O)O1.
What is the InChIKey of (4R,7Z,9R,10S,16S)-9-hydroxy-4,10,16-trimethyl-1,5,11-trioxacyclohexadec-7-ene-2,6,12,15-tetrone?
The InChIKey is OJDUZZJLGZZTSF-RQKWENOMSA-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/h4,6,9-12,17H,5,7-8H2,1-3H3/b6-4-/t9-,10+,11+,12-/m1/s1.
What are the key properties of (4R,7Z,9R,10S,16S)-9-hydroxy-4,10,16-trimethyl-1,5,11-trioxacyclohexadec-7-ene-2,6,12,15-tetrone?
(4R,7Z,9R,10S,16S)-9-hydroxy-4,10,16-trimethyl-1,5,11-trioxacyclohexadec-7-ene-2,6,12,15-tetrone has a molecular weight of 342.34 g/mol, XLogP of 0.45, 0 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,7Z,9R,10S,16S)-9-hydroxy-4,10,16-trimethyl-1,5,11-trioxacyclohexadec-7-ene-2,6,12,15-tetrone is sourced from PubChem (CID 101012947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).