(3aS,4R,7aR)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-hydroxy-2,2,7a-trimethyl-4,7-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-carboxylic acid

C15H24O8 — CID 70488848

IUPAC(3aS,4R,7aR)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-hydroxy-2,2,7a-trimethyl-4,7-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-carboxylic acid
SMILESCC1(C)OC[C@H]([C@H]2OC(O)(C(=O)O)C[C@@]3(C)OC(C)(C)O[C@@H]23)O1
InChIInChI=1S/C15H24O8/c1-12(2)19-6-8(20-12)9-10-14(5,23-13(3,4)22-10)7-15(18,21-9)11(16)17/h8-10,18H,6-7H2,1-5H3,(H,16,17)/t8-,9-,10+,14-,15?/m1/s1
InChIKeyQGDQLNWZLXTDEU-RRLBHVPSSA-N
MW332.35 g/mol
LogP0.61
Rot. Bonds2

About (3aS,4R,7aR)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-hydroxy-2,2,7a-trimethyl-4,7-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-carboxylic acid

(3aS,4R,7aR)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-hydroxy-2,2,7a-trimethyl-4,7-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-carboxylic acid (PubChem CID 70488848) has the molecular formula C15H24O8 and a molecular weight of 332.35 g/mol. Its IUPAC name is (3aS,4R,7aR)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-hydroxy-2,2,7a-trimethyl-4,7-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-carboxylic acid.

Molecular Properties

Compound Name(3aS,4R,7aR)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-hydroxy-2,2,7a-trimethyl-4,7-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-carboxylic acid
PubChem CID70488848
Molecular FormulaC15H24O8
Molecular Weight332.35 g/mol
Exact Mass332.15
IUPAC Name(3aS,4R,7aR)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-hydroxy-2,2,7a-trimethyl-4,7-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-carboxylic acid
SMILESCC1(C)OC[C@H]([C@H]2OC(O)(C(=O)O)C[C@@]3(C)OC(C)(C)O[C@@H]23)O1
InChIInChI=1S/C15H24O8/c1-12(2)19-6-8(20-12)9-10-14(5,23-13(3,4)22-10)7-15(18,21-9)11(16)17/h8-10,18H,6-7H2,1-5H3,(H,16,17)/t8-,9-,10+,14-,15?/m1/s1
InChIKeyQGDQLNWZLXTDEU-RRLBHVPSSA-N
XLogP0.61
TPSA103.68 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.35
LogP ≤ 50.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (3aS,4R,7aR)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-hydroxy-2,2,7a-trimethyl-4,7-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aS,4R,7aR)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-hydroxy-2,2,7a-trimethyl-4,7-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-carboxylic acid?
The IUPAC name of (3aS,4R,7aR)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-hydroxy-2,2,7a-trimethyl-4,7-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-carboxylic acid (CID 70488848) is (3aS,4R,7aR)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-hydroxy-2,2,7a-trimethyl-4,7-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-carboxylic acid.
What is the SMILES notation for (3aS,4R,7aR)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-hydroxy-2,2,7a-trimethyl-4,7-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-carboxylic acid?
The canonical SMILES for (3aS,4R,7aR)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-hydroxy-2,2,7a-trimethyl-4,7-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-carboxylic acid is CC1(C)OC[C@H]([C@H]2OC(O)(C(=O)O)C[C@@]3(C)OC(C)(C)O[C@@H]23)O1.
What is the InChIKey of (3aS,4R,7aR)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-hydroxy-2,2,7a-trimethyl-4,7-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-carboxylic acid?
The InChIKey is QGDQLNWZLXTDEU-RRLBHVPSSA-N. The full InChI is InChI=1S/C15H24O8/c1-12(2)19-6-8(20-12)9-10-14(5,23-13(3,4)22-10)7-15(18,21-9)11(16)17/h8-10,18H,6-7H2,1-5H3,(H,16,17)/t8-,9-,10+,14-,15?/m1/s1.
What are the key properties of (3aS,4R,7aR)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-hydroxy-2,2,7a-trimethyl-4,7-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-carboxylic acid?
(3aS,4R,7aR)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-hydroxy-2,2,7a-trimethyl-4,7-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-carboxylic acid has a molecular weight of 332.35 g/mol, XLogP of 0.61, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4R,7aR)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-hydroxy-2,2,7a-trimethyl-4,7-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-carboxylic acid is sourced from PubChem (CID 70488848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).