[(1S)-1-[(3aS,5S,6S,6aR)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-carboxyoxyethyl] hydrogen carbonate

C11H16O10 — CID 129441306

IUPAC[(1S)-1-[(3aS,5S,6S,6aR)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-carboxyoxyethyl] hydrogen carbonate
SMILESCC1(C)O[C@@H]2O[C@H]([C@H](COC(=O)O)OC(=O)O)[C@H](O)[C@H]2O1
InChIInChI=1S/C11H16O10/c1-11(2)20-7-5(12)6(19-8(7)21-11)4(18-10(15)16)3-17-9(13)14/h4-8,12H,3H2,1-2H3,(H,13,14)(H,15,16)/t4-,5-,6+,7+,8-/m0/s1
InChIKeyYSPLSECWYOMSIS-TXXZRHAASA-N
MW308.24 g/mol
LogP-0.02
Rot. Bonds4

About [(1S)-1-[(3aS,5S,6S,6aR)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-carboxyoxyethyl] hydrogen carbonate

[(1S)-1-[(3aS,5S,6S,6aR)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-carboxyoxyethyl] hydrogen carbonate (PubChem CID 129441306) has the molecular formula C11H16O10 and a molecular weight of 308.24 g/mol. Its IUPAC name is [(1S)-1-[(3aS,5S,6S,6aR)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-carboxyoxyethyl] hydrogen carbonate.

Molecular Properties

Compound Name[(1S)-1-[(3aS,5S,6S,6aR)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-carboxyoxyethyl] hydrogen carbonate
PubChem CID129441306
Molecular FormulaC11H16O10
Molecular Weight308.24 g/mol
Exact Mass308.07
IUPAC Name[(1S)-1-[(3aS,5S,6S,6aR)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-carboxyoxyethyl] hydrogen carbonate
SMILESCC1(C)O[C@@H]2O[C@H]([C@H](COC(=O)O)OC(=O)O)[C@H](O)[C@H]2O1
InChIInChI=1S/C11H16O10/c1-11(2)20-7-5(12)6(19-8(7)21-11)4(18-10(15)16)3-17-9(13)14/h4-8,12H,3H2,1-2H3,(H,13,14)(H,15,16)/t4-,5-,6+,7+,8-/m0/s1
InChIKeyYSPLSECWYOMSIS-TXXZRHAASA-N
XLogP-0.02
TPSA140.98 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.24
LogP ≤ 5-0.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze [(1S)-1-[(3aS,5S,6S,6aR)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-carboxyoxyethyl] hydrogen carbonate with MolForge

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Related Compounds

(3aR,5R,6S,6aR)-5-[(1R)-1-aminoethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol
CID 11063515
(3aR,5R,6aS)-5-(2-amino-1-hydroxyethyl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol
CID 46780242
5-(2-amino-1-hydroxyethyl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol
CID 3607829
(3aR,5R,6S,6aR)-5-[(1S)-2-amino-1-hydroxyethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol
CID 129354002
(3aR,5R,6aS)-5-(2-amino-1-hydroxyethyl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol;hydrochloride
CID 46780241
[(2R)-2-[(3aR,5R,6R,6aR)-6-acetamidooxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-acetyloxyethyl] acetate
CID 122699293
(1R)-1-[(3aR,5R,6S,6aS)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]ethane-1,2-diol
CID 6541035
(3aR,5S,6R,6aR)-5-[(1S)-2-fluoro-1-hydroxyethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol
CID 134986159
1-[(3aR,5R,6R)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]ethane-1,2-diol
CID 51340641
2-[2-(6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl)propanoylamino]acetic acid
CID 90901696
(3aR,5S,6S,6aR)-5-[(1S)-2-chloro-1-hydroxyethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol
CID 3081514
diethyl 2-[[[(2R)-2-[(3aR,5R,6S,6aR)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-hydroxyethyl]amino]methylidene]propanedioate
CID 102302664

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-[(3aS,5S,6S,6aR)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-carboxyoxyethyl] hydrogen carbonate?
The IUPAC name of [(1S)-1-[(3aS,5S,6S,6aR)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-carboxyoxyethyl] hydrogen carbonate (CID 129441306) is [(1S)-1-[(3aS,5S,6S,6aR)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-carboxyoxyethyl] hydrogen carbonate.
What is the SMILES notation for [(1S)-1-[(3aS,5S,6S,6aR)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-carboxyoxyethyl] hydrogen carbonate?
The canonical SMILES for [(1S)-1-[(3aS,5S,6S,6aR)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-carboxyoxyethyl] hydrogen carbonate is CC1(C)O[C@@H]2O[C@H]([C@H](COC(=O)O)OC(=O)O)[C@H](O)[C@H]2O1.
What is the InChIKey of [(1S)-1-[(3aS,5S,6S,6aR)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-carboxyoxyethyl] hydrogen carbonate?
The InChIKey is YSPLSECWYOMSIS-TXXZRHAASA-N. The full InChI is InChI=1S/C11H16O10/c1-11(2)20-7-5(12)6(19-8(7)21-11)4(18-10(15)16)3-17-9(13)14/h4-8,12H,3H2,1-2H3,(H,13,14)(H,15,16)/t4-,5-,6+,7+,8-/m0/s1.
What are the key properties of [(1S)-1-[(3aS,5S,6S,6aR)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-carboxyoxyethyl] hydrogen carbonate?
[(1S)-1-[(3aS,5S,6S,6aR)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-carboxyoxyethyl] hydrogen carbonate has a molecular weight of 308.24 g/mol, XLogP of -0.02, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-[(3aS,5S,6S,6aR)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-carboxyoxyethyl] hydrogen carbonate is sourced from PubChem (CID 129441306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).