propyl 2-[(2S,4R,6S)-2-hydroxy-11-oxo-5,7-dioxadispiro[5.1.58.26]pentadeca-9,12-dien-4-yl]acetate

C18H24O6 — CID 44587216

IUPACpropyl 2-[(2S,4R,6S)-2-hydroxy-11-oxo-5,7-dioxadispiro[5.1.58.26]pentadeca-9,12-dien-4-yl]acetate
SMILESCCCOC(=O)C[C@H]1C[C@H](O)C[C@@]2(CCC3(C=CC(=O)C=C3)O2)O1
InChIInChI=1S/C18H24O6/c1-2-9-22-16(21)11-15-10-14(20)12-18(23-15)8-7-17(24-18)5-3-13(19)4-6-17/h3-6,14-15,20H,2,7-12H2,1H3/t14-,15+,18-/m0/s1
InChIKeyRCEMFWZWAZJIQU-DAYGRLMNSA-N
MW336.38 g/mol
LogP1.81
Rot. Bonds4

About propyl 2-[(2S,4R,6S)-2-hydroxy-11-oxo-5,7-dioxadispiro[5.1.58.26]pentadeca-9,12-dien-4-yl]acetate

propyl 2-[(2S,4R,6S)-2-hydroxy-11-oxo-5,7-dioxadispiro[5.1.58.26]pentadeca-9,12-dien-4-yl]acetate (PubChem CID 44587216) has the molecular formula C18H24O6 and a molecular weight of 336.38 g/mol. Its IUPAC name is propyl 2-[(2S,4R,6S)-2-hydroxy-11-oxo-5,7-dioxadispiro[5.1.58.26]pentadeca-9,12-dien-4-yl]acetate.

Molecular Properties

Compound Namepropyl 2-[(2S,4R,6S)-2-hydroxy-11-oxo-5,7-dioxadispiro[5.1.58.26]pentadeca-9,12-dien-4-yl]acetate
PubChem CID44587216
Molecular FormulaC18H24O6
Molecular Weight336.38 g/mol
Exact Mass336.16
IUPAC Namepropyl 2-[(2S,4R,6S)-2-hydroxy-11-oxo-5,7-dioxadispiro[5.1.58.26]pentadeca-9,12-dien-4-yl]acetate
SMILESCCCOC(=O)C[C@H]1C[C@H](O)C[C@@]2(CCC3(C=CC(=O)C=C3)O2)O1
InChIInChI=1S/C18H24O6/c1-2-9-22-16(21)11-15-10-14(20)12-18(23-15)8-7-17(24-18)5-3-13(19)4-6-17/h3-6,14-15,20H,2,7-12H2,1H3/t14-,15+,18-/m0/s1
InChIKeyRCEMFWZWAZJIQU-DAYGRLMNSA-N
XLogP1.81
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.38
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of propyl 2-[(2S,4R,6S)-2-hydroxy-11-oxo-5,7-dioxadispiro[5.1.58.26]pentadeca-9,12-dien-4-yl]acetate?
The IUPAC name of propyl 2-[(2S,4R,6S)-2-hydroxy-11-oxo-5,7-dioxadispiro[5.1.58.26]pentadeca-9,12-dien-4-yl]acetate (CID 44587216) is propyl 2-[(2S,4R,6S)-2-hydroxy-11-oxo-5,7-dioxadispiro[5.1.58.26]pentadeca-9,12-dien-4-yl]acetate.
What is the SMILES notation for propyl 2-[(2S,4R,6S)-2-hydroxy-11-oxo-5,7-dioxadispiro[5.1.58.26]pentadeca-9,12-dien-4-yl]acetate?
The canonical SMILES for propyl 2-[(2S,4R,6S)-2-hydroxy-11-oxo-5,7-dioxadispiro[5.1.58.26]pentadeca-9,12-dien-4-yl]acetate is CCCOC(=O)C[C@H]1C[C@H](O)C[C@@]2(CCC3(C=CC(=O)C=C3)O2)O1.
What is the InChIKey of propyl 2-[(2S,4R,6S)-2-hydroxy-11-oxo-5,7-dioxadispiro[5.1.58.26]pentadeca-9,12-dien-4-yl]acetate?
The InChIKey is RCEMFWZWAZJIQU-DAYGRLMNSA-N. The full InChI is InChI=1S/C18H24O6/c1-2-9-22-16(21)11-15-10-14(20)12-18(23-15)8-7-17(24-18)5-3-13(19)4-6-17/h3-6,14-15,20H,2,7-12H2,1H3/t14-,15+,18-/m0/s1.
What are the key properties of propyl 2-[(2S,4R,6S)-2-hydroxy-11-oxo-5,7-dioxadispiro[5.1.58.26]pentadeca-9,12-dien-4-yl]acetate?
propyl 2-[(2S,4R,6S)-2-hydroxy-11-oxo-5,7-dioxadispiro[5.1.58.26]pentadeca-9,12-dien-4-yl]acetate has a molecular weight of 336.38 g/mol, XLogP of 1.81, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 2-[(2S,4R,6S)-2-hydroxy-11-oxo-5,7-dioxadispiro[5.1.58.26]pentadeca-9,12-dien-4-yl]acetate is sourced from PubChem (CID 44587216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).