2-[(2R,6S)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,6-dihydro-2H-pyran-6-yl]acetic acid

C12H18O5 — CID 44519219

IUPAC2-[(2R,6S)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,6-dihydro-2H-pyran-6-yl]acetic acid
SMILESCC1(C)OC[C@@H]([C@H]2CC=C[C@H](CC(=O)O)O2)O1
InChIInChI=1S/C12H18O5/c1-12(2)15-7-10(17-12)9-5-3-4-8(16-9)6-11(13)14/h3-4,8-10H,5-7H2,1-2H3,(H,13,14)/t8-,9-,10+/m1/s1
InChIKeyBZJQEQMMIWBGOP-BBBLOLIVSA-N
MW242.27 g/mol
LogP1.33
Rot. Bonds3

About 2-[(2R,6S)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,6-dihydro-2H-pyran-6-yl]acetic acid

2-[(2R,6S)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,6-dihydro-2H-pyran-6-yl]acetic acid (PubChem CID 44519219) has the molecular formula C12H18O5 and a molecular weight of 242.27 g/mol. Its IUPAC name is 2-[(2R,6S)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,6-dihydro-2H-pyran-6-yl]acetic acid.

Molecular Properties

Compound Name2-[(2R,6S)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,6-dihydro-2H-pyran-6-yl]acetic acid
PubChem CID44519219
Molecular FormulaC12H18O5
Molecular Weight242.27 g/mol
Exact Mass242.12
IUPAC Name2-[(2R,6S)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,6-dihydro-2H-pyran-6-yl]acetic acid
SMILESCC1(C)OC[C@@H]([C@H]2CC=C[C@H](CC(=O)O)O2)O1
InChIInChI=1S/C12H18O5/c1-12(2)15-7-10(17-12)9-5-3-4-8(16-9)6-11(13)14/h3-4,8-10H,5-7H2,1-2H3,(H,13,14)/t8-,9-,10+/m1/s1
InChIKeyBZJQEQMMIWBGOP-BBBLOLIVSA-N
XLogP1.33
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.27
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3aS,7R,9S,10E,11aS)-9-(methoxymethoxy)-2,2,7-trimethyl-3a,4,7,8,9,11a-hexahydro-[1,3]dioxolo[4,5-d]oxecin-5-one
CID 10494450
2-[(4S,5S)-5-[(E,3S,5R)-5-hydroxy-3-(methoxymethoxy)hex-1-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]acetic acid
CID 10495776
ethyl (E)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]pent-4-enoate
CID 22831652
ethyl (E)-5-[(4S)-2,2-diethyl-1,3-dioxolan-4-yl]pent-4-enoate
CID 42612526
(3aS,5R,7aS)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,3a,5,7a-tetrahydrofuro[3,2-b]pyran-2-one
CID 44519220
[(3aR,4R,7aS)-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-yl] acetate
CID 46703883
dimethyl (2S,3S)-8-hydroxy-1,4-dioxaspiro[4.5]dec-6-ene-2,3-dicarboxylate
CID 101416567
(3aR,4S,9Z,10aS)-4-ethenyl-2,2-dimethyl-4,7,8,10a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]oxonin-6-one
CID 101504535
5-[(E)-2-[(4R,5R)-5-[(1R)-1,2-dihydroxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethenyl]oxolan-2-one
CID 102077631
(4R,5R)-2,2-dimethyl-5-[(1E,3R)-3-methylhexa-1,5-dienyl]-1,3-dioxolane-4-carboxylic acid
CID 102220969
(3aS,5R,9S,10E,11aS)-9-hydroxy-2,2-dimethyl-5-propyl-3a,4,5,8,9,11a-hexahydro-[1,3]dioxolo[4,5-d]oxecin-7-one
CID 102453448
dimethyl (2S,3S,8S)-8-hydroxy-1,4-dioxaspiro[4.5]dec-6-ene-2,3-dicarboxylate
CID 134857868

Frequently Asked Questions

What is the IUPAC name of 2-[(2R,6S)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,6-dihydro-2H-pyran-6-yl]acetic acid?
The IUPAC name of 2-[(2R,6S)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,6-dihydro-2H-pyran-6-yl]acetic acid (CID 44519219) is 2-[(2R,6S)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,6-dihydro-2H-pyran-6-yl]acetic acid.
What is the SMILES notation for 2-[(2R,6S)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,6-dihydro-2H-pyran-6-yl]acetic acid?
The canonical SMILES for 2-[(2R,6S)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,6-dihydro-2H-pyran-6-yl]acetic acid is CC1(C)OC[C@@H]([C@H]2CC=C[C@H](CC(=O)O)O2)O1.
What is the InChIKey of 2-[(2R,6S)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,6-dihydro-2H-pyran-6-yl]acetic acid?
The InChIKey is BZJQEQMMIWBGOP-BBBLOLIVSA-N. The full InChI is InChI=1S/C12H18O5/c1-12(2)15-7-10(17-12)9-5-3-4-8(16-9)6-11(13)14/h3-4,8-10H,5-7H2,1-2H3,(H,13,14)/t8-,9-,10+/m1/s1.
What are the key properties of 2-[(2R,6S)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,6-dihydro-2H-pyran-6-yl]acetic acid?
2-[(2R,6S)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,6-dihydro-2H-pyran-6-yl]acetic acid has a molecular weight of 242.27 g/mol, XLogP of 1.33, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,6S)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,6-dihydro-2H-pyran-6-yl]acetic acid is sourced from PubChem (CID 44519219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).