[(2R,5S,6Z,10R,14Z)-2,10-dimethyl-8,13,16-trioxo-1,9-dioxacyclohexadeca-6,14-dien-5-yl] acetate

C18H24O7 — CID 139583253

IUPAC[(2R,5S,6Z,10R,14Z)-2,10-dimethyl-8,13,16-trioxo-1,9-dioxacyclohexadeca-6,14-dien-5-yl] acetate
SMILESCC(=O)O[C@@H]1/C=C\C(=O)O[C@H](C)CCC(=O)/C=C\C(=O)O[C@H](C)CC1
InChIInChI=1S/C18H24O7/c1-12-4-6-15(20)7-10-17(21)24-13(2)5-8-16(25-14(3)19)9-11-18(22)23-12/h7,9-13,16H,4-6,8H2,1-3H3/b10-7-,11-9-/t12-,13-,16+/m1/s1
InChIKeyUXRNECNLNMQCRR-CZPNQJRXSA-N
MW352.38 g/mol
LogP2.04
Rot. Bonds1

About [(2R,5S,6Z,10R,14Z)-2,10-dimethyl-8,13,16-trioxo-1,9-dioxacyclohexadeca-6,14-dien-5-yl] acetate

[(2R,5S,6Z,10R,14Z)-2,10-dimethyl-8,13,16-trioxo-1,9-dioxacyclohexadeca-6,14-dien-5-yl] acetate (PubChem CID 139583253) has the molecular formula C18H24O7 and a molecular weight of 352.38 g/mol. Its IUPAC name is [(2R,5S,6Z,10R,14Z)-2,10-dimethyl-8,13,16-trioxo-1,9-dioxacyclohexadeca-6,14-dien-5-yl] acetate.

Molecular Properties

Compound Name[(2R,5S,6Z,10R,14Z)-2,10-dimethyl-8,13,16-trioxo-1,9-dioxacyclohexadeca-6,14-dien-5-yl] acetate
PubChem CID139583253
Molecular FormulaC18H24O7
Molecular Weight352.38 g/mol
Exact Mass352.15
IUPAC Name[(2R,5S,6Z,10R,14Z)-2,10-dimethyl-8,13,16-trioxo-1,9-dioxacyclohexadeca-6,14-dien-5-yl] acetate
SMILESCC(=O)O[C@@H]1/C=C\C(=O)O[C@H](C)CCC(=O)/C=C\C(=O)O[C@H](C)CC1
InChIInChI=1S/C18H24O7/c1-12-4-6-15(20)7-10-17(21)24-13(2)5-8-16(25-14(3)19)9-11-18(22)23-12/h7,9-13,16H,4-6,8H2,1-3H3/b10-7-,11-9-/t12-,13-,16+/m1/s1
InChIKeyUXRNECNLNMQCRR-CZPNQJRXSA-N
XLogP2.04
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.38
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(2R,5S,6Z,10R,14Z)-2,10-dimethyl-8,13,16-trioxo-1,9-dioxacyclohexadeca-6,14-dien-5-yl] acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Tuberatolide A
CID 50993673
Yezoquinolide
CID 51003543
(3E,11E)-8,16-bis(2-oxopropyl)-1,9-dioxacyclohexadeca-3,11-diene-2,5,10,13-tetrone
CID 5467645
(8R,16R)-(-)-pyrenophorin
CID 11109605
(3Z,11Z)-8,16-bis(2-oxopropyl)-1,9-dioxacyclohexadeca-3,11-diene-2,5,10,13-tetrone
CID 6438429
16-Oxosarcoglaucol Acetate
CID 11384096
Ufcywvgymrdumx-pkvxpvjzsa-
CID 11601572
CID 6444323
CID 6444323
10-Oxo-11-octadecen-13-olide
CID 9882599
diethyl (E)-4-oxohept-2-enedioate
CID 44389472
Pyrenophorin
CID 5372417
(3E,8S,11E,16S)-8,16-bis(2-oxopropyl)-1,9-dioxacyclohexadeca-3,11-diene-2,5,10,13-tetrone
CID 11101249

Frequently Asked Questions

What is the IUPAC name of [(2R,5S,6Z,10R,14Z)-2,10-dimethyl-8,13,16-trioxo-1,9-dioxacyclohexadeca-6,14-dien-5-yl] acetate?
The IUPAC name of [(2R,5S,6Z,10R,14Z)-2,10-dimethyl-8,13,16-trioxo-1,9-dioxacyclohexadeca-6,14-dien-5-yl] acetate (CID 139583253) is [(2R,5S,6Z,10R,14Z)-2,10-dimethyl-8,13,16-trioxo-1,9-dioxacyclohexadeca-6,14-dien-5-yl] acetate.
What is the SMILES notation for [(2R,5S,6Z,10R,14Z)-2,10-dimethyl-8,13,16-trioxo-1,9-dioxacyclohexadeca-6,14-dien-5-yl] acetate?
The canonical SMILES for [(2R,5S,6Z,10R,14Z)-2,10-dimethyl-8,13,16-trioxo-1,9-dioxacyclohexadeca-6,14-dien-5-yl] acetate is CC(=O)O[C@@H]1/C=C\C(=O)O[C@H](C)CCC(=O)/C=C\C(=O)O[C@H](C)CC1.
What is the InChIKey of [(2R,5S,6Z,10R,14Z)-2,10-dimethyl-8,13,16-trioxo-1,9-dioxacyclohexadeca-6,14-dien-5-yl] acetate?
The InChIKey is UXRNECNLNMQCRR-CZPNQJRXSA-N. The full InChI is InChI=1S/C18H24O7/c1-12-4-6-15(20)7-10-17(21)24-13(2)5-8-16(25-14(3)19)9-11-18(22)23-12/h7,9-13,16H,4-6,8H2,1-3H3/b10-7-,11-9-/t12-,13-,16+/m1/s1.
What are the key properties of [(2R,5S,6Z,10R,14Z)-2,10-dimethyl-8,13,16-trioxo-1,9-dioxacyclohexadeca-6,14-dien-5-yl] acetate?
[(2R,5S,6Z,10R,14Z)-2,10-dimethyl-8,13,16-trioxo-1,9-dioxacyclohexadeca-6,14-dien-5-yl] acetate has a molecular weight of 352.38 g/mol, XLogP of 2.04, 1 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,5S,6Z,10R,14Z)-2,10-dimethyl-8,13,16-trioxo-1,9-dioxacyclohexadeca-6,14-dien-5-yl] acetate is sourced from PubChem (CID 139583253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).