(3aR,4S,6R,6aS)-6-amino-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-ol;2,3-dibenzoyloxybutanedioic acid

C26H29NO11 — CID 66854091

IUPAC(3aR,4S,6R,6aS)-6-amino-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-ol;2,3-dibenzoyloxybutanedioic acid
SMILESCC1(C)O[C@@H]2[C@H](O1)[C@@H](O)C[C@H]2N.O=C(OC(C(=O)O)C(OC(=O)c1ccccc1)C(=O)O)c1ccccc1
InChIInChI=1S/C18H14O8.C8H15NO3/c19-15(20)13(25-17(23)11-7-3-1-4-8-11)14(16(21)22)26-18(24)12-9-5-2-6-10-12;1-8(2)11-6-4(9)3-5(10)7(6)12-8/h1-10,13-14H,(H,19,20)(H,21,22);4-7,10H,3,9H2,1-2H3/t;4-,5+,6+,7-/m.1/s1
InChIKeyXSNLHGWSFASLIK-BNMGACKASA-N
MW531.51 g/mol
LogP1.21
Rot. Bonds7

About (3aR,4S,6R,6aS)-6-amino-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-ol;2,3-dibenzoyloxybutanedioic acid

(3aR,4S,6R,6aS)-6-amino-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-ol;2,3-dibenzoyloxybutanedioic acid (PubChem CID 66854091) has the molecular formula C26H29NO11 and a molecular weight of 531.51 g/mol. Its IUPAC name is (3aR,4S,6R,6aS)-6-amino-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-ol;2,3-dibenzoyloxybutanedioic acid.

Molecular Properties

Compound Name(3aR,4S,6R,6aS)-6-amino-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-ol;2,3-dibenzoyloxybutanedioic acid
PubChem CID66854091
Molecular FormulaC26H29NO11
Molecular Weight531.51 g/mol
Exact Mass531.17
IUPAC Name(3aR,4S,6R,6aS)-6-amino-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-ol;2,3-dibenzoyloxybutanedioic acid
SMILESCC1(C)O[C@@H]2[C@H](O1)[C@@H](O)C[C@H]2N.O=C(OC(C(=O)O)C(OC(=O)c1ccccc1)C(=O)O)c1ccccc1
InChIInChI=1S/C18H14O8.C8H15NO3/c19-15(20)13(25-17(23)11-7-3-1-4-8-11)14(16(21)22)26-18(24)12-9-5-2-6-10-12;1-8(2)11-6-4(9)3-5(10)7(6)12-8/h1-10,13-14H,(H,19,20)(H,21,22);4-7,10H,3,9H2,1-2H3/t;4-,5+,6+,7-/m.1/s1
InChIKeyXSNLHGWSFASLIK-BNMGACKASA-N
XLogP1.21
TPSA191.91 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.51
LogP ≤ 51.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze (3aR,4S,6R,6aS)-6-amino-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-ol;2,3-dibenzoyloxybutanedioic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aR,4S,6R,6aS)-6-amino-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-ol;2,3-dibenzoyloxybutanedioic acid?
The IUPAC name of (3aR,4S,6R,6aS)-6-amino-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-ol;2,3-dibenzoyloxybutanedioic acid (CID 66854091) is (3aR,4S,6R,6aS)-6-amino-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-ol;2,3-dibenzoyloxybutanedioic acid.
What is the SMILES notation for (3aR,4S,6R,6aS)-6-amino-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-ol;2,3-dibenzoyloxybutanedioic acid?
The canonical SMILES for (3aR,4S,6R,6aS)-6-amino-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-ol;2,3-dibenzoyloxybutanedioic acid is CC1(C)O[C@@H]2[C@H](O1)[C@@H](O)C[C@H]2N.O=C(OC(C(=O)O)C(OC(=O)c1ccccc1)C(=O)O)c1ccccc1.
What is the InChIKey of (3aR,4S,6R,6aS)-6-amino-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-ol;2,3-dibenzoyloxybutanedioic acid?
The InChIKey is XSNLHGWSFASLIK-BNMGACKASA-N. The full InChI is InChI=1S/C18H14O8.C8H15NO3/c19-15(20)13(25-17(23)11-7-3-1-4-8-11)14(16(21)22)26-18(24)12-9-5-2-6-10-12;1-8(2)11-6-4(9)3-5(10)7(6)12-8/h1-10,13-14H,(H,19,20)(H,21,22);4-7,10H,3,9H2,1-2H3/t;4-,5+,6+,7-/m.1/s1.
What are the key properties of (3aR,4S,6R,6aS)-6-amino-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-ol;2,3-dibenzoyloxybutanedioic acid?
(3aR,4S,6R,6aS)-6-amino-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-ol;2,3-dibenzoyloxybutanedioic acid has a molecular weight of 531.51 g/mol, XLogP of 1.21, 7 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4S,6R,6aS)-6-amino-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-ol;2,3-dibenzoyloxybutanedioic acid is sourced from PubChem (CID 66854091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).