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

C18H26O7 — CID 139585676

IUPAC[(2R,5S,6Z,10R,13S,14Z)-13-hydroxy-2,10-dimethyl-8,16-dioxo-1,9-dioxacyclohexadeca-6,14-dien-5-yl] acetate
SMILESCC(=O)O[C@@H]1/C=C\C(=O)O[C@H](C)CC[C@H](O)/C=C\C(=O)O[C@H](C)CC1
InChIInChI=1S/C18H26O7/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/h7,9-13,15-16,20H,4-6,8H2,1-3H3/b10-7-,11-9-/t12-,13-,15+,16+/m1/s1
InChIKeySYANJCUSPRVNHZ-QOXGVPRHSA-N
MW354.40 g/mol
LogP1.83
Rot. Bonds1

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

[(2R,5S,6Z,10R,13S,14Z)-13-hydroxy-2,10-dimethyl-8,16-dioxo-1,9-dioxacyclohexadeca-6,14-dien-5-yl] acetate (PubChem CID 139585676) has the molecular formula C18H26O7 and a molecular weight of 354.40 g/mol. Its IUPAC name is [(2R,5S,6Z,10R,13S,14Z)-13-hydroxy-2,10-dimethyl-8,16-dioxo-1,9-dioxacyclohexadeca-6,14-dien-5-yl] acetate.

Molecular Properties

Compound Name[(2R,5S,6Z,10R,13S,14Z)-13-hydroxy-2,10-dimethyl-8,16-dioxo-1,9-dioxacyclohexadeca-6,14-dien-5-yl] acetate
PubChem CID139585676
Molecular FormulaC18H26O7
Molecular Weight354.40 g/mol
Exact Mass354.17
IUPAC Name[(2R,5S,6Z,10R,13S,14Z)-13-hydroxy-2,10-dimethyl-8,16-dioxo-1,9-dioxacyclohexadeca-6,14-dien-5-yl] acetate
SMILESCC(=O)O[C@@H]1/C=C\C(=O)O[C@H](C)CC[C@H](O)/C=C\C(=O)O[C@H](C)CC1
InChIInChI=1S/C18H26O7/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/h7,9-13,15-16,20H,4-6,8H2,1-3H3/b10-7-,11-9-/t12-,13-,15+,16+/m1/s1
InChIKeySYANJCUSPRVNHZ-QOXGVPRHSA-N
XLogP1.83
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.40
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 [(2R,5S,6Z,10R,13S,14Z)-13-hydroxy-2,10-dimethyl-8,16-dioxo-1,9-dioxacyclohexadeca-6,14-dien-5-yl] acetate?
The IUPAC name of [(2R,5S,6Z,10R,13S,14Z)-13-hydroxy-2,10-dimethyl-8,16-dioxo-1,9-dioxacyclohexadeca-6,14-dien-5-yl] acetate (CID 139585676) is [(2R,5S,6Z,10R,13S,14Z)-13-hydroxy-2,10-dimethyl-8,16-dioxo-1,9-dioxacyclohexadeca-6,14-dien-5-yl] acetate.
What is the SMILES notation for [(2R,5S,6Z,10R,13S,14Z)-13-hydroxy-2,10-dimethyl-8,16-dioxo-1,9-dioxacyclohexadeca-6,14-dien-5-yl] acetate?
The canonical SMILES for [(2R,5S,6Z,10R,13S,14Z)-13-hydroxy-2,10-dimethyl-8,16-dioxo-1,9-dioxacyclohexadeca-6,14-dien-5-yl] acetate is CC(=O)O[C@@H]1/C=C\C(=O)O[C@H](C)CC[C@H](O)/C=C\C(=O)O[C@H](C)CC1.
What is the InChIKey of [(2R,5S,6Z,10R,13S,14Z)-13-hydroxy-2,10-dimethyl-8,16-dioxo-1,9-dioxacyclohexadeca-6,14-dien-5-yl] acetate?
The InChIKey is SYANJCUSPRVNHZ-QOXGVPRHSA-N. The full InChI is InChI=1S/C18H26O7/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/h7,9-13,15-16,20H,4-6,8H2,1-3H3/b10-7-,11-9-/t12-,13-,15+,16+/m1/s1.
What are the key properties of [(2R,5S,6Z,10R,13S,14Z)-13-hydroxy-2,10-dimethyl-8,16-dioxo-1,9-dioxacyclohexadeca-6,14-dien-5-yl] acetate?
[(2R,5S,6Z,10R,13S,14Z)-13-hydroxy-2,10-dimethyl-8,16-dioxo-1,9-dioxacyclohexadeca-6,14-dien-5-yl] acetate has a molecular weight of 354.40 g/mol, XLogP of 1.83, 1 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,5S,6Z,10R,13S,14Z)-13-hydroxy-2,10-dimethyl-8,16-dioxo-1,9-dioxacyclohexadeca-6,14-dien-5-yl] acetate is sourced from PubChem (CID 139585676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).