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

C20H34O8 — CID 90971152

IUPAC3-[3,9-bis(1-hydroxy-2-methylpropan-2-yl)-2,4,8,10-tetraoxaspiro[5.5]undecan-5-yl]-2-methylbut-2-enoic acid
SMILESCC(C(=O)O)=C(C)C1OC(C(C)(C)CO)OCC12COC(C(C)(C)CO)OC2
InChIInChI=1S/C20H34O8/c1-12(13(2)15(23)24)14-20(11-27-17(28-14)19(5,6)8-22)9-25-16(26-10-20)18(3,4)7-21/h14,16-17,21-22H,7-11H2,1-6H3,(H,23,24)
InChIKeyIGKFWFKEAWLPEL-UHFFFAOYSA-N
MW402.48 g/mol
LogP1.55
Rot. Bonds6

About 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

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 (PubChem CID 90971152) has the molecular formula C20H34O8 and a molecular weight of 402.48 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[3,9-bis(1-hydroxy-2-methylpropan-2-yl)-2,4,8,10-tetraoxaspiro[5.5]undecan-5-yl]-2-methylbut-2-enoic acid
PubChem CID90971152
Molecular FormulaC20H34O8
Molecular Weight402.48 g/mol
Exact Mass402.23
IUPAC Name3-[3,9-bis(1-hydroxy-2-methylpropan-2-yl)-2,4,8,10-tetraoxaspiro[5.5]undecan-5-yl]-2-methylbut-2-enoic acid
SMILESCC(C(=O)O)=C(C)C1OC(C(C)(C)CO)OCC12COC(C(C)(C)CO)OC2
InChIInChI=1S/C20H34O8/c1-12(13(2)15(23)24)14-20(11-27-17(28-14)19(5,6)8-22)9-25-16(26-10-20)18(3,4)7-21/h14,16-17,21-22H,7-11H2,1-6H3,(H,23,24)
InChIKeyIGKFWFKEAWLPEL-UHFFFAOYSA-N
XLogP1.55
TPSA114.68 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.48
LogP ≤ 51.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C(=O)O)=C(C)C1OC(C(C)(C)CO)OCC12COC(C(C)(C)CO)OC2.
What is the InChIKey of 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?
The InChIKey is IGKFWFKEAWLPEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34O8/c1-12(13(2)15(23)24)14-20(11-27-17(28-14)19(5,6)8-22)9-25-16(26-10-20)18(3,4)7-21/h14,16-17,21-22H,7-11H2,1-6H3,(H,23,24).
What are the key properties of 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?
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 has a molecular weight of 402.48 g/mol, XLogP of 1.55, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 90971152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).