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

C16H18O8 — CID 10991358

IUPAC(4S,7E,10S,13E,16S)-4,10,16-trimethyl-1,5,11-trioxacyclohexadeca-7,13-diene-2,6,9,12,15-pentone
SMILESC[C@@H]1OC(=O)/C=C/C(=O)[C@H](C)OC(=O)C[C@H](C)OC(=O)/C=C/C1=O
InChIInChI=1S/C16H18O8/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/h4-7,9-11H,8H2,1-3H3/b6-4+,7-5+/t9-,10-,11-/m0/s1
InChIKeySAVLSAHCZGGEGF-UERLMFEASA-N
MW338.31 g/mol
LogP0.44
Rot. Bonds

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

(4S,7E,10S,13E,16S)-4,10,16-trimethyl-1,5,11-trioxacyclohexadeca-7,13-diene-2,6,9,12,15-pentone (PubChem CID 10991358) has the molecular formula C16H18O8 and a molecular weight of 338.31 g/mol. Its IUPAC name is (4S,7E,10S,13E,16S)-4,10,16-trimethyl-1,5,11-trioxacyclohexadeca-7,13-diene-2,6,9,12,15-pentone.

Molecular Properties

Compound Name(4S,7E,10S,13E,16S)-4,10,16-trimethyl-1,5,11-trioxacyclohexadeca-7,13-diene-2,6,9,12,15-pentone
PubChem CID10991358
Molecular FormulaC16H18O8
Molecular Weight338.31 g/mol
Exact Mass338.10
IUPAC Name(4S,7E,10S,13E,16S)-4,10,16-trimethyl-1,5,11-trioxacyclohexadeca-7,13-diene-2,6,9,12,15-pentone
SMILESC[C@@H]1OC(=O)/C=C/C(=O)[C@H](C)OC(=O)C[C@H](C)OC(=O)/C=C/C1=O
InChIInChI=1S/C16H18O8/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/h4-7,9-11H,8H2,1-3H3/b6-4+,7-5+/t9-,10-,11-/m0/s1
InChIKeySAVLSAHCZGGEGF-UERLMFEASA-N
XLogP0.44
TPSA113.04 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.31
LogP ≤ 50.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

Macrosphelide B
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14-deoxymacrosphelide C
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(+)-macrosphelide B
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9-Hydroxy-4,10,16-trimethyl-1,5,11-trioxacyclohexadeca-7,13-diene-2,6,12,15-tetrone
CID 85040423
(4S,10S,16S)-4,10,16-trimethyl-1,5,11-trioxacyclohexadeca-7,13-diene-2,6,12-trione
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Diethyl 4,5-epoxy-2-hexenedioate
CID 129803461
Ethyl 2,3-epoxy-6-oxo-4-heptenoate
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(4-Oxocyclopent-2-en-1-yl) 2-oxopropanoate
CID 130032118
5-Acetoxy-4-oxohex-2-enoic acid, methyl ester
CID 5363724
(7Z,13Z)-9-hydroxy-4,10,16-trimethyl-1,5,11-trioxacyclohexadeca-7,13-diene-2,6,12,15-tetrone
CID 9840875

Frequently Asked Questions

What is the IUPAC name of (4S,7E,10S,13E,16S)-4,10,16-trimethyl-1,5,11-trioxacyclohexadeca-7,13-diene-2,6,9,12,15-pentone?
The IUPAC name of (4S,7E,10S,13E,16S)-4,10,16-trimethyl-1,5,11-trioxacyclohexadeca-7,13-diene-2,6,9,12,15-pentone (CID 10991358) is (4S,7E,10S,13E,16S)-4,10,16-trimethyl-1,5,11-trioxacyclohexadeca-7,13-diene-2,6,9,12,15-pentone.
What is the SMILES notation for (4S,7E,10S,13E,16S)-4,10,16-trimethyl-1,5,11-trioxacyclohexadeca-7,13-diene-2,6,9,12,15-pentone?
The canonical SMILES for (4S,7E,10S,13E,16S)-4,10,16-trimethyl-1,5,11-trioxacyclohexadeca-7,13-diene-2,6,9,12,15-pentone is C[C@@H]1OC(=O)/C=C/C(=O)[C@H](C)OC(=O)C[C@H](C)OC(=O)/C=C/C1=O.
What is the InChIKey of (4S,7E,10S,13E,16S)-4,10,16-trimethyl-1,5,11-trioxacyclohexadeca-7,13-diene-2,6,9,12,15-pentone?
The InChIKey is SAVLSAHCZGGEGF-UERLMFEASA-N. The full InChI is InChI=1S/C16H18O8/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/h4-7,9-11H,8H2,1-3H3/b6-4+,7-5+/t9-,10-,11-/m0/s1.
What are the key properties of (4S,7E,10S,13E,16S)-4,10,16-trimethyl-1,5,11-trioxacyclohexadeca-7,13-diene-2,6,9,12,15-pentone?
(4S,7E,10S,13E,16S)-4,10,16-trimethyl-1,5,11-trioxacyclohexadeca-7,13-diene-2,6,9,12,15-pentone has a molecular weight of 338.31 g/mol, XLogP of 0.44, 0 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,7E,10S,13E,16S)-4,10,16-trimethyl-1,5,11-trioxacyclohexadeca-7,13-diene-2,6,9,12,15-pentone is sourced from PubChem (CID 10991358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).