3-[5-(2-carboxyprop-1-enyl)-3,9-bis(1-hydroxy-2-methylpropan-2-yl)-2,4,8,10-tetraoxaspiro[5.5]undecan-5-yl]-2-methylprop-2-enoic acid

C23H36O10 — CID 90812354

IUPAC3-[5-(2-carboxyprop-1-enyl)-3,9-bis(1-hydroxy-2-methylpropan-2-yl)-2,4,8,10-tetraoxaspiro[5.5]undecan-5-yl]-2-methylprop-2-enoic acid
SMILESCC(=CC1(C=C(C)C(=O)O)OC(C(C)(C)CO)OCC12COC(C(C)(C)CO)OC2)C(=O)O
InChIInChI=1S/C23H36O10/c1-14(16(26)27)7-23(8-15(2)17(28)29)22(13-32-19(33-23)21(5,6)10-25)11-30-18(31-12-22)20(3,4)9-24/h7-8,18-19,24-25H,9-13H2,1-6H3,(H,26,27)(H,28,29)
InChIKeyHJNIIUMVEGWQIV-UHFFFAOYSA-N
MW472.53 g/mol
LogP1.56
Rot. Bonds8

About 3-[5-(2-carboxyprop-1-enyl)-3,9-bis(1-hydroxy-2-methylpropan-2-yl)-2,4,8,10-tetraoxaspiro[5.5]undecan-5-yl]-2-methylprop-2-enoic acid

3-[5-(2-carboxyprop-1-enyl)-3,9-bis(1-hydroxy-2-methylpropan-2-yl)-2,4,8,10-tetraoxaspiro[5.5]undecan-5-yl]-2-methylprop-2-enoic acid (PubChem CID 90812354) has the molecular formula C23H36O10 and a molecular weight of 472.53 g/mol. Its IUPAC name is 3-[5-(2-carboxyprop-1-enyl)-3,9-bis(1-hydroxy-2-methylpropan-2-yl)-2,4,8,10-tetraoxaspiro[5.5]undecan-5-yl]-2-methylprop-2-enoic acid.

Molecular Properties

Compound Name3-[5-(2-carboxyprop-1-enyl)-3,9-bis(1-hydroxy-2-methylpropan-2-yl)-2,4,8,10-tetraoxaspiro[5.5]undecan-5-yl]-2-methylprop-2-enoic acid
PubChem CID90812354
Molecular FormulaC23H36O10
Molecular Weight472.53 g/mol
Exact Mass472.23
IUPAC Name3-[5-(2-carboxyprop-1-enyl)-3,9-bis(1-hydroxy-2-methylpropan-2-yl)-2,4,8,10-tetraoxaspiro[5.5]undecan-5-yl]-2-methylprop-2-enoic acid
SMILESCC(=CC1(C=C(C)C(=O)O)OC(C(C)(C)CO)OCC12COC(C(C)(C)CO)OC2)C(=O)O
InChIInChI=1S/C23H36O10/c1-14(16(26)27)7-23(8-15(2)17(28)29)22(13-32-19(33-23)21(5,6)10-25)11-30-18(31-12-22)20(3,4)9-24/h7-8,18-19,24-25H,9-13H2,1-6H3,(H,26,27)(H,28,29)
InChIKeyHJNIIUMVEGWQIV-UHFFFAOYSA-N
XLogP1.56
TPSA151.98 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.53
LogP ≤ 51.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 3-[5-(2-carboxyprop-1-enyl)-3,9-bis(1-hydroxy-2-methylpropan-2-yl)-2,4,8,10-tetraoxaspiro[5.5]undecan-5-yl]-2-methylprop-2-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[3,9-bis(1-hydroxy-2-methylpropan-2-yl)-2,4,8,10-tetraoxaspiro[5.5]undecan-5-yl]-2-methylbut-2-enoic acid
CID 90971152
(E)-3-[(2R)-2-(hydroxymethyl)oxiran-2-yl]-2-methylprop-2-enoic acid
CID 139726140
2-[3-(1-hydroxy-2-methylpropan-2-yl)-1,2,4,8-tetraoxaspiro[5.5]undecan-9-yl]-2-methylpropan-1-ol
CID 22445106
3-[1-(1-methoxy-2-methylpropan-2-yl)cyclopentyl]-2-methylprop-2-enoic acid
CID 151375987
2-methyl-3-[1-(oxiran-2-yl)cyclohexyl]prop-2-enoic acid
CID 57185922
3-(2-formyloxiran-2-yl)-2-methylprop-2-enoic acid
CID 54180047
2-methylbut-2-enoic acid;propane-1,2,2-triol
CID 174678464
ethanol;2-methyl-4-(oxiran-2-yl)but-2-enoic acid
CID 175380633
[(2S,4R)-2-tert-butyl-4-methyl-1,3-dioxolan-4-yl]methanol
CID 101372590
4,5-dihydroxy-2,4-dimethylpent-2-enoic acid
CID 54092775
3-(1-ethylcyclodecyl)-2-methylprop-2-enoic acid
CID 68582544
(E)-2-methyl-3-(1-methylcyclohexyl)prop-2-enoic acid
CID 21029123

Frequently Asked Questions

What is the IUPAC name of 3-[5-(2-carboxyprop-1-enyl)-3,9-bis(1-hydroxy-2-methylpropan-2-yl)-2,4,8,10-tetraoxaspiro[5.5]undecan-5-yl]-2-methylprop-2-enoic acid?
The IUPAC name of 3-[5-(2-carboxyprop-1-enyl)-3,9-bis(1-hydroxy-2-methylpropan-2-yl)-2,4,8,10-tetraoxaspiro[5.5]undecan-5-yl]-2-methylprop-2-enoic acid (CID 90812354) is 3-[5-(2-carboxyprop-1-enyl)-3,9-bis(1-hydroxy-2-methylpropan-2-yl)-2,4,8,10-tetraoxaspiro[5.5]undecan-5-yl]-2-methylprop-2-enoic acid.
What is the SMILES notation for 3-[5-(2-carboxyprop-1-enyl)-3,9-bis(1-hydroxy-2-methylpropan-2-yl)-2,4,8,10-tetraoxaspiro[5.5]undecan-5-yl]-2-methylprop-2-enoic acid?
The canonical SMILES for 3-[5-(2-carboxyprop-1-enyl)-3,9-bis(1-hydroxy-2-methylpropan-2-yl)-2,4,8,10-tetraoxaspiro[5.5]undecan-5-yl]-2-methylprop-2-enoic acid is CC(=CC1(C=C(C)C(=O)O)OC(C(C)(C)CO)OCC12COC(C(C)(C)CO)OC2)C(=O)O.
What is the InChIKey of 3-[5-(2-carboxyprop-1-enyl)-3,9-bis(1-hydroxy-2-methylpropan-2-yl)-2,4,8,10-tetraoxaspiro[5.5]undecan-5-yl]-2-methylprop-2-enoic acid?
The InChIKey is HJNIIUMVEGWQIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36O10/c1-14(16(26)27)7-23(8-15(2)17(28)29)22(13-32-19(33-23)21(5,6)10-25)11-30-18(31-12-22)20(3,4)9-24/h7-8,18-19,24-25H,9-13H2,1-6H3,(H,26,27)(H,28,29).
What are the key properties of 3-[5-(2-carboxyprop-1-enyl)-3,9-bis(1-hydroxy-2-methylpropan-2-yl)-2,4,8,10-tetraoxaspiro[5.5]undecan-5-yl]-2-methylprop-2-enoic acid?
3-[5-(2-carboxyprop-1-enyl)-3,9-bis(1-hydroxy-2-methylpropan-2-yl)-2,4,8,10-tetraoxaspiro[5.5]undecan-5-yl]-2-methylprop-2-enoic acid has a molecular weight of 472.53 g/mol, XLogP of 1.56, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(2-carboxyprop-1-enyl)-3,9-bis(1-hydroxy-2-methylpropan-2-yl)-2,4,8,10-tetraoxaspiro[5.5]undecan-5-yl]-2-methylprop-2-enoic acid is sourced from PubChem (CID 90812354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).