(E)-7-[(3R)-6-hydroxy-4-[2-(3-methylbut-2-enoxy)propan-2-yl]-1-oxaspiro[2.5]octan-6-yl]hept-5-enoic acid

C22H36O5 — CID 174163989

IUPAC(E)-7-[(3R)-6-hydroxy-4-[2-(3-methylbut-2-enoxy)propan-2-yl]-1-oxaspiro[2.5]octan-6-yl]hept-5-enoic acid
SMILESCC(C)=CCOC(C)(C)C1CC(O)(C/C=C/CCCC(=O)O)CC[C@]12CO2
InChIInChI=1S/C22H36O5/c1-17(2)10-14-26-20(3,4)18-15-21(25,12-13-22(18)16-27-22)11-8-6-5-7-9-19(23)24/h6,8,10,18,25H,5,7,9,11-16H2,1-4H3,(H,23,24)/b8-6+/t18?,21?,22-/m0/s1
InChIKeyHZKWFGCERZORLP-XQNRHCIDSA-N
MW380.53 g/mol
LogP4.25
Rot. Bonds10

About (E)-7-[(3R)-6-hydroxy-4-[2-(3-methylbut-2-enoxy)propan-2-yl]-1-oxaspiro[2.5]octan-6-yl]hept-5-enoic acid

(E)-7-[(3R)-6-hydroxy-4-[2-(3-methylbut-2-enoxy)propan-2-yl]-1-oxaspiro[2.5]octan-6-yl]hept-5-enoic acid (PubChem CID 174163989) has the molecular formula C22H36O5 and a molecular weight of 380.53 g/mol. Its IUPAC name is (E)-7-[(3R)-6-hydroxy-4-[2-(3-methylbut-2-enoxy)propan-2-yl]-1-oxaspiro[2.5]octan-6-yl]hept-5-enoic acid.

Molecular Properties

Compound Name(E)-7-[(3R)-6-hydroxy-4-[2-(3-methylbut-2-enoxy)propan-2-yl]-1-oxaspiro[2.5]octan-6-yl]hept-5-enoic acid
PubChem CID174163989
Molecular FormulaC22H36O5
Molecular Weight380.53 g/mol
Exact Mass380.26
IUPAC Name(E)-7-[(3R)-6-hydroxy-4-[2-(3-methylbut-2-enoxy)propan-2-yl]-1-oxaspiro[2.5]octan-6-yl]hept-5-enoic acid
SMILESCC(C)=CCOC(C)(C)C1CC(O)(C/C=C/CCCC(=O)O)CC[C@]12CO2
InChIInChI=1S/C22H36O5/c1-17(2)10-14-26-20(3,4)18-15-21(25,12-13-22(18)16-27-22)11-8-6-5-7-9-19(23)24/h6,8,10,18,25H,5,7,9,11-16H2,1-4H3,(H,23,24)/b8-6+/t18?,21?,22-/m0/s1
InChIKeyHZKWFGCERZORLP-XQNRHCIDSA-N
XLogP4.25
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.53
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (E)-7-[(3R)-6-hydroxy-4-[2-(3-methylbut-2-enoxy)propan-2-yl]-1-oxaspiro[2.5]octan-6-yl]hept-5-enoic acid with MolForge

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Launch Full Analysis

Related Compounds

(Z)-7-[(2R)-5-hydroxy-2-[2-(2-pentyl-1,3-dioxolan-2-yl)ethyl]-3-phosphanyloxycyclopentyl]hept-5-enoic acid
CID 59963403
oct-3-enedioic acid
CID 162155605
(2E,4E,6E,8E)-10-[[(3R,5S,6R)-5-methoxy-4-[2-(3-methylbut-2-enoxy)propan-2-yl]-1-oxaspiro[2.5]octan-6-yl]oxy]-10-oxodeca-2,4,6,8-tetraenoic acid
CID 143815012
(Z)-6-[(4R)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-4-yl]hex-5-enoic acid
CID 11109786
(Z)-7-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-methyl-1,3-dioxan-5-yl]hept-5-enoic acid
CID 70399511
(Z)-7-iodohept-5-enoic acid
CID 88643089
(Z)-7-[2-[(E)-5-(furan-2-yl)-1-methoxypent-1-enyl]-1,2-dihydroxycyclopentyl]hept-5-enoic acid
CID 70192074
(5Z,9Z)-heptacosa-5,9-dienoic acid
CID 44567153
(5Z,8Z,11Z,14Z)-19-oxoicosa-5,8,11,14-tetraenoic acid
CID 11151306
(5E,9E)-hexacosa-5,9-dienoic acid
CID 5312573
(5E,9E,23E)-nonacosa-5,9,23-trienoic acid
CID 15613193
(5Z,9Z)-triaconta-5,9-dienoic acid
CID 14753662

Frequently Asked Questions

What is the IUPAC name of (E)-7-[(3R)-6-hydroxy-4-[2-(3-methylbut-2-enoxy)propan-2-yl]-1-oxaspiro[2.5]octan-6-yl]hept-5-enoic acid?
The IUPAC name of (E)-7-[(3R)-6-hydroxy-4-[2-(3-methylbut-2-enoxy)propan-2-yl]-1-oxaspiro[2.5]octan-6-yl]hept-5-enoic acid (CID 174163989) is (E)-7-[(3R)-6-hydroxy-4-[2-(3-methylbut-2-enoxy)propan-2-yl]-1-oxaspiro[2.5]octan-6-yl]hept-5-enoic acid.
What is the SMILES notation for (E)-7-[(3R)-6-hydroxy-4-[2-(3-methylbut-2-enoxy)propan-2-yl]-1-oxaspiro[2.5]octan-6-yl]hept-5-enoic acid?
The canonical SMILES for (E)-7-[(3R)-6-hydroxy-4-[2-(3-methylbut-2-enoxy)propan-2-yl]-1-oxaspiro[2.5]octan-6-yl]hept-5-enoic acid is CC(C)=CCOC(C)(C)C1CC(O)(C/C=C/CCCC(=O)O)CC[C@]12CO2.
What is the InChIKey of (E)-7-[(3R)-6-hydroxy-4-[2-(3-methylbut-2-enoxy)propan-2-yl]-1-oxaspiro[2.5]octan-6-yl]hept-5-enoic acid?
The InChIKey is HZKWFGCERZORLP-XQNRHCIDSA-N. The full InChI is InChI=1S/C22H36O5/c1-17(2)10-14-26-20(3,4)18-15-21(25,12-13-22(18)16-27-22)11-8-6-5-7-9-19(23)24/h6,8,10,18,25H,5,7,9,11-16H2,1-4H3,(H,23,24)/b8-6+/t18?,21?,22-/m0/s1.
What are the key properties of (E)-7-[(3R)-6-hydroxy-4-[2-(3-methylbut-2-enoxy)propan-2-yl]-1-oxaspiro[2.5]octan-6-yl]hept-5-enoic acid?
(E)-7-[(3R)-6-hydroxy-4-[2-(3-methylbut-2-enoxy)propan-2-yl]-1-oxaspiro[2.5]octan-6-yl]hept-5-enoic acid has a molecular weight of 380.53 g/mol, XLogP of 4.25, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-7-[(3R)-6-hydroxy-4-[2-(3-methylbut-2-enoxy)propan-2-yl]-1-oxaspiro[2.5]octan-6-yl]hept-5-enoic acid is sourced from PubChem (CID 174163989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).