2-[(4-hydroxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl)methyl]pent-4-enoic acid

C13H20O6 — CID 123961678

IUPAC2-[(4-hydroxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl)methyl]pent-4-enoic acid
SMILESC=CCC(CC1OC(O)C2OC(C)(C)OC12)C(=O)O
InChIInChI=1S/C13H20O6/c1-4-5-7(11(14)15)6-8-9-10(12(16)17-8)19-13(2,3)18-9/h4,7-10,12,16H,1,5-6H2,2-3H3,(H,14,15)
InChIKeyAWOGMWDADAVVBU-UHFFFAOYSA-N
MW272.30 g/mol
LogP0.89
Rot. Bonds5

About 2-[(4-hydroxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl)methyl]pent-4-enoic acid

2-[(4-hydroxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl)methyl]pent-4-enoic acid (PubChem CID 123961678) has the molecular formula C13H20O6 and a molecular weight of 272.30 g/mol. Its IUPAC name is 2-[(4-hydroxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl)methyl]pent-4-enoic acid.

Molecular Properties

Compound Name2-[(4-hydroxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl)methyl]pent-4-enoic acid
PubChem CID123961678
Molecular FormulaC13H20O6
Molecular Weight272.30 g/mol
Exact Mass272.13
IUPAC Name2-[(4-hydroxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl)methyl]pent-4-enoic acid
SMILESC=CCC(CC1OC(O)C2OC(C)(C)OC12)C(=O)O
InChIInChI=1S/C13H20O6/c1-4-5-7(11(14)15)6-8-9-10(12(16)17-8)19-13(2,3)18-9/h4,7-10,12,16H,1,5-6H2,2-3H3,(H,14,15)
InChIKeyAWOGMWDADAVVBU-UHFFFAOYSA-N
XLogP0.89
TPSA85.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.30
LogP ≤ 50.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[(4-hydroxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl)methyl]pent-4-enoic acid with MolForge

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Related Compounds

(5R)-5-[(3aS,4S,6R,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-4-(hydroxymethyl)oxolan-2-one
CID 135038626
4-[(R)-[(3aS,4S,6R,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-hydroxymethyl]oxolan-2-one
CID 135038628
2-[(3R,3aR,6R,6aS)-3,6-dihydroxy-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-6-yl]pent-4-enoic acid
CID 70380370
3,6,6a-trihydroxy-6-[5-hydroxy-2-(1-hydroxyoct-7-enyl)oxolan-3-yl]-3,3a-dihydro-2H-furo[3,2-b]furan-5-one
CID 89194671
(2S)-2-[[(4R,6R)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]pent-4-enal
CID 89534631
(2S)-2-[[(3aS,4R,6R)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]pent-4-enoic acid
CID 117634891
(2S)-2-[[(4R,6R,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]pent-4-enal
CID 117634919
(2S)-2-[[(3aS,4R,6R)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]pent-4-enal
CID 117637071
(2S)-2-[[(4R,6R)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]pent-4-enoic acid
CID 117665444
(3S)-3-[(3aR,5S,6aR)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]hexanedioic acid
CID 172786621
(1R,4R,5S,7R,8S)-4,7-dihydroxy-7-pent-4-enyl-2,6,10-trioxatricyclo[6.3.0.01,5]undecan-9-one
CID 10516168
(3aR,6R,6aR)-3'-[(Z)-1-hydroxyoctadec-9-enyl]-2,2-dimethylspiro[5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-6,5'-oxolane]-2'-one
CID 10528748

Frequently Asked Questions

What is the IUPAC name of 2-[(4-hydroxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl)methyl]pent-4-enoic acid?
The IUPAC name of 2-[(4-hydroxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl)methyl]pent-4-enoic acid (CID 123961678) is 2-[(4-hydroxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl)methyl]pent-4-enoic acid.
What is the SMILES notation for 2-[(4-hydroxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl)methyl]pent-4-enoic acid?
The canonical SMILES for 2-[(4-hydroxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl)methyl]pent-4-enoic acid is C=CCC(CC1OC(O)C2OC(C)(C)OC12)C(=O)O.
What is the InChIKey of 2-[(4-hydroxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl)methyl]pent-4-enoic acid?
The InChIKey is AWOGMWDADAVVBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O6/c1-4-5-7(11(14)15)6-8-9-10(12(16)17-8)19-13(2,3)18-9/h4,7-10,12,16H,1,5-6H2,2-3H3,(H,14,15).
What are the key properties of 2-[(4-hydroxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl)methyl]pent-4-enoic acid?
2-[(4-hydroxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl)methyl]pent-4-enoic acid has a molecular weight of 272.30 g/mol, XLogP of 0.89, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-hydroxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl)methyl]pent-4-enoic acid is sourced from PubChem (CID 123961678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).