(3aR,5S,6S,7S,7aR)-6,7-dihydroxy-2,2-dimethyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-carboxylic acid

C9H14O7 — CID 12790130

IUPAC(3aR,5S,6S,7S,7aR)-6,7-dihydroxy-2,2-dimethyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-carboxylic acid
SMILESCC1(C)O[C@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O1
InChIInChI=1S/C9H14O7/c1-9(2)15-6-4(11)3(10)5(7(12)13)14-8(6)16-9/h3-6,8,10-11H,1-2H3,(H,12,13)/t3-,4-,5-,6+,8+/m0/s1
InChIKeySDDTUCPVFYANKM-GRJZWZNASA-N
MW234.20 g/mol
LogP-1.33
Rot. Bonds1

About (3aR,5S,6S,7S,7aR)-6,7-dihydroxy-2,2-dimethyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-carboxylic acid

(3aR,5S,6S,7S,7aR)-6,7-dihydroxy-2,2-dimethyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-carboxylic acid (PubChem CID 12790130) has the molecular formula C9H14O7 and a molecular weight of 234.20 g/mol. Its IUPAC name is (3aR,5S,6S,7S,7aR)-6,7-dihydroxy-2,2-dimethyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-carboxylic acid.

Molecular Properties

Compound Name(3aR,5S,6S,7S,7aR)-6,7-dihydroxy-2,2-dimethyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-carboxylic acid
PubChem CID12790130
Molecular FormulaC9H14O7
Molecular Weight234.20 g/mol
Exact Mass234.07
IUPAC Name(3aR,5S,6S,7S,7aR)-6,7-dihydroxy-2,2-dimethyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-carboxylic acid
SMILESCC1(C)O[C@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O1
InChIInChI=1S/C9H14O7/c1-9(2)15-6-4(11)3(10)5(7(12)13)14-8(6)16-9/h3-6,8,10-11H,1-2H3,(H,12,13)/t3-,4-,5-,6+,8+/m0/s1
InChIKeySDDTUCPVFYANKM-GRJZWZNASA-N
XLogP-1.33
TPSA105.45 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.20
LogP ≤ 5-1.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (3aR,5S,6S,7S,7aR)-6,7-dihydroxy-2,2-dimethyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-carboxylic acid with MolForge

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Related Compounds

(2R,6R,8S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxylic acid
CID 51062769
(3aR,5S,6S,6aR)-2,2-dimethyl-6-(methylamino)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-5-carboxylic acid
CID 157277902
(1S,2S,6S,8S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecane-9-carboxylic acid
CID 140579372
1-[(3aR,5S,6R,6aR)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-hydroxyethanone
CID 11053121
(3aS,4S,6R,6aR)-4-hydroxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carboxylic acid
CID 131040038
(1R,2R,6S,8R,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxylate
CID 11885600
(1R,2R,6S,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxylate
CID 11885604
methyl (3aR,6R,7S)-6-hydroxy-2,2,7-trimethyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-carboxylate
CID 58242475
(E)-3-[(3aR,5R,6R,6aR)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]prop-2-enal
CID 11053006
(3aR,5S,6S,7R,7aR)-5-(chloromethyl)-2,2-dimethyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-6,7-diol
CID 22826240
(3aR,5S,6R,6aR)-6-[[3,5-bis[[(3aR,5S,6R,6aR)-5-carboxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxymethyl]phenyl]methoxy]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-5-carboxylic acid
CID 10985453
(3aR,5R,6S,6aR)-5-[(E)-C-(hydroxymethyl)-N-methoxycarbonimidoyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol
CID 14483137

Frequently Asked Questions

What is the IUPAC name of (3aR,5S,6S,7S,7aR)-6,7-dihydroxy-2,2-dimethyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-carboxylic acid?
The IUPAC name of (3aR,5S,6S,7S,7aR)-6,7-dihydroxy-2,2-dimethyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-carboxylic acid (CID 12790130) is (3aR,5S,6S,7S,7aR)-6,7-dihydroxy-2,2-dimethyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-carboxylic acid.
What is the SMILES notation for (3aR,5S,6S,7S,7aR)-6,7-dihydroxy-2,2-dimethyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-carboxylic acid?
The canonical SMILES for (3aR,5S,6S,7S,7aR)-6,7-dihydroxy-2,2-dimethyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-carboxylic acid is CC1(C)O[C@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O1.
What is the InChIKey of (3aR,5S,6S,7S,7aR)-6,7-dihydroxy-2,2-dimethyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-carboxylic acid?
The InChIKey is SDDTUCPVFYANKM-GRJZWZNASA-N. The full InChI is InChI=1S/C9H14O7/c1-9(2)15-6-4(11)3(10)5(7(12)13)14-8(6)16-9/h3-6,8,10-11H,1-2H3,(H,12,13)/t3-,4-,5-,6+,8+/m0/s1.
What are the key properties of (3aR,5S,6S,7S,7aR)-6,7-dihydroxy-2,2-dimethyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-carboxylic acid?
(3aR,5S,6S,7S,7aR)-6,7-dihydroxy-2,2-dimethyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-carboxylic acid has a molecular weight of 234.20 g/mol, XLogP of -1.33, 1 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5S,6S,7S,7aR)-6,7-dihydroxy-2,2-dimethyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-carboxylic acid is sourced from PubChem (CID 12790130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).