(2S,3S)-2,3-bis(1,3-benzodioxol-5-ylmethyl)butanedioic acid

C20H18O8 — CID 5496628

IUPAC(2S,3S)-2,3-bis(1,3-benzodioxol-5-ylmethyl)butanedioic acid
SMILESO=C(O)[C@@H](Cc1ccc2c(c1)OCO2)[C@H](Cc1ccc2c(c1)OCO2)C(=O)O
InChIInChI=1S/C20H18O8/c21-19(22)13(5-11-1-3-15-17(7-11)27-9-25-15)14(20(23)24)6-12-2-4-16-18(8-12)28-10-26-16/h1-4,7-8,13-14H,5-6,9-10H2,(H,21,22)(H,23,24)/t13-,14-/m0/s1
InChIKeyFFYBYVPVYLMLAR-KBPBESRZSA-N
MW386.36 g/mol
LogP2.33
Rot. Bonds7

About (2S,3S)-2,3-bis(1,3-benzodioxol-5-ylmethyl)butanedioic acid

(2S,3S)-2,3-bis(1,3-benzodioxol-5-ylmethyl)butanedioic acid (PubChem CID 5496628) has the molecular formula C20H18O8 and a molecular weight of 386.36 g/mol. Its IUPAC name is (2S,3S)-2,3-bis(1,3-benzodioxol-5-ylmethyl)butanedioic acid.

Molecular Properties

Compound Name(2S,3S)-2,3-bis(1,3-benzodioxol-5-ylmethyl)butanedioic acid
PubChem CID5496628
Molecular FormulaC20H18O8
Molecular Weight386.36 g/mol
Exact Mass386.10
IUPAC Name(2S,3S)-2,3-bis(1,3-benzodioxol-5-ylmethyl)butanedioic acid
SMILESO=C(O)[C@@H](Cc1ccc2c(c1)OCO2)[C@H](Cc1ccc2c(c1)OCO2)C(=O)O
InChIInChI=1S/C20H18O8/c21-19(22)13(5-11-1-3-15-17(7-11)27-9-25-15)14(20(23)24)6-12-2-4-16-18(8-12)28-10-26-16/h1-4,7-8,13-14H,5-6,9-10H2,(H,21,22)(H,23,24)/t13-,14-/m0/s1
InChIKeyFFYBYVPVYLMLAR-KBPBESRZSA-N
XLogP2.33
TPSA111.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.36
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2,3-bis(1,3-benzodioxol-5-ylmethyl)butanedioic acid?
The IUPAC name of (2S,3S)-2,3-bis(1,3-benzodioxol-5-ylmethyl)butanedioic acid (CID 5496628) is (2S,3S)-2,3-bis(1,3-benzodioxol-5-ylmethyl)butanedioic acid.
What is the SMILES notation for (2S,3S)-2,3-bis(1,3-benzodioxol-5-ylmethyl)butanedioic acid?
The canonical SMILES for (2S,3S)-2,3-bis(1,3-benzodioxol-5-ylmethyl)butanedioic acid is O=C(O)[C@@H](Cc1ccc2c(c1)OCO2)[C@H](Cc1ccc2c(c1)OCO2)C(=O)O.
What is the InChIKey of (2S,3S)-2,3-bis(1,3-benzodioxol-5-ylmethyl)butanedioic acid?
The InChIKey is FFYBYVPVYLMLAR-KBPBESRZSA-N. The full InChI is InChI=1S/C20H18O8/c21-19(22)13(5-11-1-3-15-17(7-11)27-9-25-15)14(20(23)24)6-12-2-4-16-18(8-12)28-10-26-16/h1-4,7-8,13-14H,5-6,9-10H2,(H,21,22)(H,23,24)/t13-,14-/m0/s1.
What are the key properties of (2S,3S)-2,3-bis(1,3-benzodioxol-5-ylmethyl)butanedioic acid?
(2S,3S)-2,3-bis(1,3-benzodioxol-5-ylmethyl)butanedioic acid has a molecular weight of 386.36 g/mol, XLogP of 2.33, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2,3-bis(1,3-benzodioxol-5-ylmethyl)butanedioic acid is sourced from PubChem (CID 5496628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).