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

C18H24O6 — CID 151576138

IUPAC(2R)-2-[(2S,6S)-2-hydroxy-11-oxo-5,7-dioxadispiro[5.1.58.26]pentadeca-9,12-dien-4-yl]pentanoic acid
SMILESCCC[C@@H](C(=O)O)C1C[C@H](O)C[C@@]2(CCC3(C=CC(=O)C=C3)O2)O1
InChIInChI=1S/C18H24O6/c1-2-3-14(16(21)22)15-10-13(20)11-18(23-15)9-8-17(24-18)6-4-12(19)5-7-17/h4-7,13-15,20H,2-3,8-11H2,1H3,(H,21,22)/t13-,14+,15?,18-/m0/s1
InChIKeyQFMJISONYBDNPJ-DPXCBNATSA-N
MW336.38 g/mol
LogP1.97
Rot. Bonds4

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

(2R)-2-[(2S,6S)-2-hydroxy-11-oxo-5,7-dioxadispiro[5.1.58.26]pentadeca-9,12-dien-4-yl]pentanoic acid (PubChem CID 151576138) has the molecular formula C18H24O6 and a molecular weight of 336.38 g/mol. Its IUPAC name is (2R)-2-[(2S,6S)-2-hydroxy-11-oxo-5,7-dioxadispiro[5.1.58.26]pentadeca-9,12-dien-4-yl]pentanoic acid.

Molecular Properties

Compound Name(2R)-2-[(2S,6S)-2-hydroxy-11-oxo-5,7-dioxadispiro[5.1.58.26]pentadeca-9,12-dien-4-yl]pentanoic acid
PubChem CID151576138
Molecular FormulaC18H24O6
Molecular Weight336.38 g/mol
Exact Mass336.16
IUPAC Name(2R)-2-[(2S,6S)-2-hydroxy-11-oxo-5,7-dioxadispiro[5.1.58.26]pentadeca-9,12-dien-4-yl]pentanoic acid
SMILESCCC[C@@H](C(=O)O)C1C[C@H](O)C[C@@]2(CCC3(C=CC(=O)C=C3)O2)O1
InChIInChI=1S/C18H24O6/c1-2-3-14(16(21)22)15-10-13(20)11-18(23-15)9-8-17(24-18)6-4-12(19)5-7-17/h4-7,13-15,20H,2-3,8-11H2,1H3,(H,21,22)/t13-,14+,15?,18-/m0/s1
InChIKeyQFMJISONYBDNPJ-DPXCBNATSA-N
XLogP1.97
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.38
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(2S,6S)-2-hydroxy-11-oxo-5,7-dioxadispiro[5.1.58.26]pentadeca-9,12-dien-4-yl]pentanoic acid?
The IUPAC name of (2R)-2-[(2S,6S)-2-hydroxy-11-oxo-5,7-dioxadispiro[5.1.58.26]pentadeca-9,12-dien-4-yl]pentanoic acid (CID 151576138) is (2R)-2-[(2S,6S)-2-hydroxy-11-oxo-5,7-dioxadispiro[5.1.58.26]pentadeca-9,12-dien-4-yl]pentanoic acid.
What is the SMILES notation for (2R)-2-[(2S,6S)-2-hydroxy-11-oxo-5,7-dioxadispiro[5.1.58.26]pentadeca-9,12-dien-4-yl]pentanoic acid?
The canonical SMILES for (2R)-2-[(2S,6S)-2-hydroxy-11-oxo-5,7-dioxadispiro[5.1.58.26]pentadeca-9,12-dien-4-yl]pentanoic acid is CCC[C@@H](C(=O)O)C1C[C@H](O)C[C@@]2(CCC3(C=CC(=O)C=C3)O2)O1.
What is the InChIKey of (2R)-2-[(2S,6S)-2-hydroxy-11-oxo-5,7-dioxadispiro[5.1.58.26]pentadeca-9,12-dien-4-yl]pentanoic acid?
The InChIKey is QFMJISONYBDNPJ-DPXCBNATSA-N. The full InChI is InChI=1S/C18H24O6/c1-2-3-14(16(21)22)15-10-13(20)11-18(23-15)9-8-17(24-18)6-4-12(19)5-7-17/h4-7,13-15,20H,2-3,8-11H2,1H3,(H,21,22)/t13-,14+,15?,18-/m0/s1.
What are the key properties of (2R)-2-[(2S,6S)-2-hydroxy-11-oxo-5,7-dioxadispiro[5.1.58.26]pentadeca-9,12-dien-4-yl]pentanoic acid?
(2R)-2-[(2S,6S)-2-hydroxy-11-oxo-5,7-dioxadispiro[5.1.58.26]pentadeca-9,12-dien-4-yl]pentanoic acid has a molecular weight of 336.38 g/mol, XLogP of 1.97, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(2S,6S)-2-hydroxy-11-oxo-5,7-dioxadispiro[5.1.58.26]pentadeca-9,12-dien-4-yl]pentanoic acid is sourced from PubChem (CID 151576138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).