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

C18H26O7 — CID 163044878

IUPAC(13-hydroxy-2,10-dimethyl-8,16-dioxo-1,9-dioxacyclohexadeca-6,14-dien-5-yl) acetate
SMILESCC(=O)OC1C=CC(=O)OC(C)CCC(O)C=CC(=O)OC(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
InChIKeySYANJCUSPRVNHZ-UHFFFAOYSA-N
MW354.40 g/mol
LogP1.83
Rot. Bonds1

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

(13-hydroxy-2,10-dimethyl-8,16-dioxo-1,9-dioxacyclohexadeca-6,14-dien-5-yl) acetate (PubChem CID 163044878) has the molecular formula C18H26O7 and a molecular weight of 354.40 g/mol. Its IUPAC name is (13-hydroxy-2,10-dimethyl-8,16-dioxo-1,9-dioxacyclohexadeca-6,14-dien-5-yl) acetate.

Molecular Properties

Compound Name(13-hydroxy-2,10-dimethyl-8,16-dioxo-1,9-dioxacyclohexadeca-6,14-dien-5-yl) acetate
PubChem CID163044878
Molecular FormulaC18H26O7
Molecular Weight354.40 g/mol
Exact Mass354.17
IUPAC Name(13-hydroxy-2,10-dimethyl-8,16-dioxo-1,9-dioxacyclohexadeca-6,14-dien-5-yl) acetate
SMILESCC(=O)OC1C=CC(=O)OC(C)CCC(O)C=CC(=O)OC(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
InChIKeySYANJCUSPRVNHZ-UHFFFAOYSA-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 (13-hydroxy-2,10-dimethyl-8,16-dioxo-1,9-dioxacyclohexadeca-6,14-dien-5-yl) acetate?
The IUPAC name of (13-hydroxy-2,10-dimethyl-8,16-dioxo-1,9-dioxacyclohexadeca-6,14-dien-5-yl) acetate (CID 163044878) is (13-hydroxy-2,10-dimethyl-8,16-dioxo-1,9-dioxacyclohexadeca-6,14-dien-5-yl) acetate.
What is the SMILES notation for (13-hydroxy-2,10-dimethyl-8,16-dioxo-1,9-dioxacyclohexadeca-6,14-dien-5-yl) acetate?
The canonical SMILES for (13-hydroxy-2,10-dimethyl-8,16-dioxo-1,9-dioxacyclohexadeca-6,14-dien-5-yl) acetate is CC(=O)OC1C=CC(=O)OC(C)CCC(O)C=CC(=O)OC(C)CC1.
What is the InChIKey of (13-hydroxy-2,10-dimethyl-8,16-dioxo-1,9-dioxacyclohexadeca-6,14-dien-5-yl) acetate?
The InChIKey is SYANJCUSPRVNHZ-UHFFFAOYSA-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.
What are the key properties of (13-hydroxy-2,10-dimethyl-8,16-dioxo-1,9-dioxacyclohexadeca-6,14-dien-5-yl) acetate?
(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 (13-hydroxy-2,10-dimethyl-8,16-dioxo-1,9-dioxacyclohexadeca-6,14-dien-5-yl) acetate is sourced from PubChem (CID 163044878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).