diethyl (2S,3R,7R,8S)-2,3,7,8-tetrahydroxy-5-[(4-methoxyphenyl)methoxy]nonanedioate

C21H32O10 — CID 10503446

IUPACdiethyl (2S,3R,7R,8S)-2,3,7,8-tetrahydroxy-5-[(4-methoxyphenyl)methoxy]nonanedioate
SMILESCCOC(=O)[C@@H](O)[C@H](O)CC(C[C@@H](O)[C@H](O)C(=O)OCC)OCc1ccc(OC)cc1
InChIInChI=1S/C21H32O10/c1-4-29-20(26)18(24)16(22)10-15(11-17(23)19(25)21(27)30-5-2)31-12-13-6-8-14(28-3)9-7-13/h6-9,15-19,22-25H,4-5,10-12H2,1-3H3/t16-,17-,18+,19+/m1/s1
InChIKeyBVHONWSAFZASGN-YRXWBPOGSA-N
MW444.48 g/mol
LogP-0.07
Rot. Bonds14

About diethyl (2S,3R,7R,8S)-2,3,7,8-tetrahydroxy-5-[(4-methoxyphenyl)methoxy]nonanedioate

diethyl (2S,3R,7R,8S)-2,3,7,8-tetrahydroxy-5-[(4-methoxyphenyl)methoxy]nonanedioate (PubChem CID 10503446) has the molecular formula C21H32O10 and a molecular weight of 444.48 g/mol. Its IUPAC name is diethyl (2S,3R,7R,8S)-2,3,7,8-tetrahydroxy-5-[(4-methoxyphenyl)methoxy]nonanedioate.

Molecular Properties

Compound Namediethyl (2S,3R,7R,8S)-2,3,7,8-tetrahydroxy-5-[(4-methoxyphenyl)methoxy]nonanedioate
PubChem CID10503446
Molecular FormulaC21H32O10
Molecular Weight444.48 g/mol
Exact Mass444.20
IUPAC Namediethyl (2S,3R,7R,8S)-2,3,7,8-tetrahydroxy-5-[(4-methoxyphenyl)methoxy]nonanedioate
SMILESCCOC(=O)[C@@H](O)[C@H](O)CC(C[C@@H](O)[C@H](O)C(=O)OCC)OCc1ccc(OC)cc1
InChIInChI=1S/C21H32O10/c1-4-29-20(26)18(24)16(22)10-15(11-17(23)19(25)21(27)30-5-2)31-12-13-6-8-14(28-3)9-7-13/h6-9,15-19,22-25H,4-5,10-12H2,1-3H3/t16-,17-,18+,19+/m1/s1
InChIKeyBVHONWSAFZASGN-YRXWBPOGSA-N
XLogP-0.07
TPSA151.98 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.48
LogP ≤ 5-0.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of diethyl (2S,3R,7R,8S)-2,3,7,8-tetrahydroxy-5-[(4-methoxyphenyl)methoxy]nonanedioate?
The IUPAC name of diethyl (2S,3R,7R,8S)-2,3,7,8-tetrahydroxy-5-[(4-methoxyphenyl)methoxy]nonanedioate (CID 10503446) is diethyl (2S,3R,7R,8S)-2,3,7,8-tetrahydroxy-5-[(4-methoxyphenyl)methoxy]nonanedioate.
What is the SMILES notation for diethyl (2S,3R,7R,8S)-2,3,7,8-tetrahydroxy-5-[(4-methoxyphenyl)methoxy]nonanedioate?
The canonical SMILES for diethyl (2S,3R,7R,8S)-2,3,7,8-tetrahydroxy-5-[(4-methoxyphenyl)methoxy]nonanedioate is CCOC(=O)[C@@H](O)[C@H](O)CC(C[C@@H](O)[C@H](O)C(=O)OCC)OCc1ccc(OC)cc1.
What is the InChIKey of diethyl (2S,3R,7R,8S)-2,3,7,8-tetrahydroxy-5-[(4-methoxyphenyl)methoxy]nonanedioate?
The InChIKey is BVHONWSAFZASGN-YRXWBPOGSA-N. The full InChI is InChI=1S/C21H32O10/c1-4-29-20(26)18(24)16(22)10-15(11-17(23)19(25)21(27)30-5-2)31-12-13-6-8-14(28-3)9-7-13/h6-9,15-19,22-25H,4-5,10-12H2,1-3H3/t16-,17-,18+,19+/m1/s1.
What are the key properties of diethyl (2S,3R,7R,8S)-2,3,7,8-tetrahydroxy-5-[(4-methoxyphenyl)methoxy]nonanedioate?
diethyl (2S,3R,7R,8S)-2,3,7,8-tetrahydroxy-5-[(4-methoxyphenyl)methoxy]nonanedioate has a molecular weight of 444.48 g/mol, XLogP of -0.07, 14 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (2S,3R,7R,8S)-2,3,7,8-tetrahydroxy-5-[(4-methoxyphenyl)methoxy]nonanedioate is sourced from PubChem (CID 10503446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).