2-[[(3aR,6R,6aR)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6-[(E)-3-methylbut-1-enyl]-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-yl]oxy]acetic acid

C19H30O8 — CID 134872877

IUPAC2-[[(3aR,6R,6aR)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6-[(E)-3-methylbut-1-enyl]-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-yl]oxy]acetic acid
SMILESCC(C)/C=C/[C@@]1(OCC(=O)O)C([C@@H]2COC(C)(C)O2)O[C@@H]2OC(C)(C)O[C@@H]21
InChIInChI=1S/C19H30O8/c1-11(2)7-8-19(23-10-13(20)21)14(12-9-22-17(3,4)25-12)24-16-15(19)26-18(5,6)27-16/h7-8,11-12,14-16H,9-10H2,1-6H3,(H,20,21)/b8-7+/t12-,14?,15-,16+,19+/m0/s1
InChIKeyNMEWMRZZYWYAJT-BJMFMOCRSA-N
MW386.44 g/mol
LogP2.07
Rot. Bonds6

About 2-[[(3aR,6R,6aR)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6-[(E)-3-methylbut-1-enyl]-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-yl]oxy]acetic acid

2-[[(3aR,6R,6aR)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6-[(E)-3-methylbut-1-enyl]-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-yl]oxy]acetic acid (PubChem CID 134872877) has the molecular formula C19H30O8 and a molecular weight of 386.44 g/mol. Its IUPAC name is 2-[[(3aR,6R,6aR)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6-[(E)-3-methylbut-1-enyl]-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-yl]oxy]acetic acid.

Molecular Properties

Compound Name2-[[(3aR,6R,6aR)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6-[(E)-3-methylbut-1-enyl]-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-yl]oxy]acetic acid
PubChem CID134872877
Molecular FormulaC19H30O8
Molecular Weight386.44 g/mol
Exact Mass386.19
IUPAC Name2-[[(3aR,6R,6aR)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6-[(E)-3-methylbut-1-enyl]-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-yl]oxy]acetic acid
SMILESCC(C)/C=C/[C@@]1(OCC(=O)O)C([C@@H]2COC(C)(C)O2)O[C@@H]2OC(C)(C)O[C@@H]21
InChIInChI=1S/C19H30O8/c1-11(2)7-8-19(23-10-13(20)21)14(12-9-22-17(3,4)25-12)24-16-15(19)26-18(5,6)27-16/h7-8,11-12,14-16H,9-10H2,1-6H3,(H,20,21)/b8-7+/t12-,14?,15-,16+,19+/m0/s1
InChIKeyNMEWMRZZYWYAJT-BJMFMOCRSA-N
XLogP2.07
TPSA92.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.44
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[(3aR,6R,6aR)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6-[(E)-3-methylbut-1-enyl]-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-yl]oxy]acetic acid?
The IUPAC name of 2-[[(3aR,6R,6aR)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6-[(E)-3-methylbut-1-enyl]-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-yl]oxy]acetic acid (CID 134872877) is 2-[[(3aR,6R,6aR)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6-[(E)-3-methylbut-1-enyl]-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-yl]oxy]acetic acid.
What is the SMILES notation for 2-[[(3aR,6R,6aR)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6-[(E)-3-methylbut-1-enyl]-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-yl]oxy]acetic acid?
The canonical SMILES for 2-[[(3aR,6R,6aR)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6-[(E)-3-methylbut-1-enyl]-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-yl]oxy]acetic acid is CC(C)/C=C/[C@@]1(OCC(=O)O)C([C@@H]2COC(C)(C)O2)O[C@@H]2OC(C)(C)O[C@@H]21.
What is the InChIKey of 2-[[(3aR,6R,6aR)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6-[(E)-3-methylbut-1-enyl]-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-yl]oxy]acetic acid?
The InChIKey is NMEWMRZZYWYAJT-BJMFMOCRSA-N. The full InChI is InChI=1S/C19H30O8/c1-11(2)7-8-19(23-10-13(20)21)14(12-9-22-17(3,4)25-12)24-16-15(19)26-18(5,6)27-16/h7-8,11-12,14-16H,9-10H2,1-6H3,(H,20,21)/b8-7+/t12-,14?,15-,16+,19+/m0/s1.
What are the key properties of 2-[[(3aR,6R,6aR)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6-[(E)-3-methylbut-1-enyl]-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-yl]oxy]acetic acid?
2-[[(3aR,6R,6aR)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6-[(E)-3-methylbut-1-enyl]-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-yl]oxy]acetic acid has a molecular weight of 386.44 g/mol, XLogP of 2.07, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3aR,6R,6aR)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6-[(E)-3-methylbut-1-enyl]-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-yl]oxy]acetic acid is sourced from PubChem (CID 134872877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).