(3aS,4R,6R,7R,7aR)-6,7-dihydroxy-4-(hydroxymethyl)-2-methyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2-carboxylic acid

C9H14O8 — CID 21121827

IUPAC(3aS,4R,6R,7R,7aR)-6,7-dihydroxy-4-(hydroxymethyl)-2-methyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2-carboxylic acid
SMILESCC1(C(=O)O)O[C@@H]2[C@@H](O)[C@H](O)O[C@H](CO)[C@@H]2O1
InChIInChI=1S/C9H14O8/c1-9(8(13)14)16-5-3(2-10)15-7(12)4(11)6(5)17-9/h3-7,10-12H,2H2,1H3,(H,13,14)/t3-,4-,5+,6-,7-,9?/m1/s1
InChIKeyKLSAAUGREIROIS-NIUNHYIHSA-N
MW250.20 g/mol
LogP-2.36
Rot. Bonds2

About (3aS,4R,6R,7R,7aR)-6,7-dihydroxy-4-(hydroxymethyl)-2-methyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2-carboxylic acid

(3aS,4R,6R,7R,7aR)-6,7-dihydroxy-4-(hydroxymethyl)-2-methyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2-carboxylic acid (PubChem CID 21121827) has the molecular formula C9H14O8 and a molecular weight of 250.20 g/mol. Its IUPAC name is (3aS,4R,6R,7R,7aR)-6,7-dihydroxy-4-(hydroxymethyl)-2-methyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2-carboxylic acid.

Molecular Properties

Compound Name(3aS,4R,6R,7R,7aR)-6,7-dihydroxy-4-(hydroxymethyl)-2-methyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2-carboxylic acid
PubChem CID21121827
Molecular FormulaC9H14O8
Molecular Weight250.20 g/mol
Exact Mass250.07
IUPAC Name(3aS,4R,6R,7R,7aR)-6,7-dihydroxy-4-(hydroxymethyl)-2-methyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2-carboxylic acid
SMILESCC1(C(=O)O)O[C@@H]2[C@@H](O)[C@H](O)O[C@H](CO)[C@@H]2O1
InChIInChI=1S/C9H14O8/c1-9(8(13)14)16-5-3(2-10)15-7(12)4(11)6(5)17-9/h3-7,10-12H,2H2,1H3,(H,13,14)/t3-,4-,5+,6-,7-,9?/m1/s1
InChIKeyKLSAAUGREIROIS-NIUNHYIHSA-N
XLogP-2.36
TPSA125.68 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.20
LogP ≤ 5-2.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze (3aS,4R,6R,7R,7aR)-6,7-dihydroxy-4-(hydroxymethyl)-2-methyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2-carboxylic acid with MolForge

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Related Compounds

ethane;2-(hydroxymethyl)-3,7-dioxabicyclo[4.1.0]heptane-4,5-diol
CID 143692870
acetic acid;6-(hydroxymethyl)oxane-2,3,4,5-tetrol
CID 67893227
(2S,4aS,6R,7S,8R,8aR)-6,7,8-trihydroxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-2-carboxylic acid
CID 176514222
(2R,4aR,7R,8R,8aR)-6,7,8-trihydroxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-2-carboxylic acid
CID 51351710
(3aR,4R,6S,7S,7aS)-4-[(2R,3S,4R,5R,6S)-6-[[(4aR,6R,7S,8R,8aR)-2-carboxy-6,7-dihydroxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-7-hydroxy-2-methyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2,6-dicarboxylic acid
CID 91848693
(2R,3R,4aR,5R,7R,8R,8aS)-7-(hydroxymethyl)-2,3-dimethoxy-2,3-dimethyl-5,7,8,8a-tetrahydro-4aH-pyrano[3,4-b][1,4]dioxine-5,8-diol
CID 90902374
(2R,3R,4R,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol;oxalic acid
CID 11572561
(2S,3S,4aR,5R,7S,8R,8aR)-5-(hydroxymethyl)-2,3,7-trimethoxy-2,3-dimethyl-5,7,8,8a-tetrahydro-4aH-pyrano[3,4-b][1,4]dioxin-8-ol
CID 10828595
(2S)-4-(hydroxymethyl)oxetane-2,3-diol
CID 130341188
(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-sulfanyloxane-2-carboxylic acid
CID 57238682
(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-[(2S,3R,4S,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]peroxyoxolane-2-carboxylic acid
CID 146416090
(1R,3R,4R,7R,8R,12R,13S,14S,19R)-4-(hydroxymethyl)-10,10,16,16-tetramethyl-2,5,9,11,15,17,20-heptaoxatetracyclo[10.8.0.03,8.014,19]icosane-6,7,13-triol
CID 101032493

Frequently Asked Questions

What is the IUPAC name of (3aS,4R,6R,7R,7aR)-6,7-dihydroxy-4-(hydroxymethyl)-2-methyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2-carboxylic acid?
The IUPAC name of (3aS,4R,6R,7R,7aR)-6,7-dihydroxy-4-(hydroxymethyl)-2-methyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2-carboxylic acid (CID 21121827) is (3aS,4R,6R,7R,7aR)-6,7-dihydroxy-4-(hydroxymethyl)-2-methyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2-carboxylic acid.
What is the SMILES notation for (3aS,4R,6R,7R,7aR)-6,7-dihydroxy-4-(hydroxymethyl)-2-methyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2-carboxylic acid?
The canonical SMILES for (3aS,4R,6R,7R,7aR)-6,7-dihydroxy-4-(hydroxymethyl)-2-methyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2-carboxylic acid is CC1(C(=O)O)O[C@@H]2[C@@H](O)[C@H](O)O[C@H](CO)[C@@H]2O1.
What is the InChIKey of (3aS,4R,6R,7R,7aR)-6,7-dihydroxy-4-(hydroxymethyl)-2-methyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2-carboxylic acid?
The InChIKey is KLSAAUGREIROIS-NIUNHYIHSA-N. The full InChI is InChI=1S/C9H14O8/c1-9(8(13)14)16-5-3(2-10)15-7(12)4(11)6(5)17-9/h3-7,10-12H,2H2,1H3,(H,13,14)/t3-,4-,5+,6-,7-,9?/m1/s1.
What are the key properties of (3aS,4R,6R,7R,7aR)-6,7-dihydroxy-4-(hydroxymethyl)-2-methyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2-carboxylic acid?
(3aS,4R,6R,7R,7aR)-6,7-dihydroxy-4-(hydroxymethyl)-2-methyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2-carboxylic acid has a molecular weight of 250.20 g/mol, XLogP of -2.36, 2 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4R,6R,7R,7aR)-6,7-dihydroxy-4-(hydroxymethyl)-2-methyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2-carboxylic acid is sourced from PubChem (CID 21121827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).