7-O-benzyl 1-O-tert-butyl (3R)-3-(hydroxymethyl)heptanedioate

C19H28O5 — CID 58234339

IUPAC7-O-benzyl 1-O-tert-butyl (3R)-3-(hydroxymethyl)heptanedioate
SMILESCC(C)(C)OC(=O)C[C@H](CO)CCCC(=O)OCc1ccccc1
InChIInChI=1S/C19H28O5/c1-19(2,3)24-18(22)12-16(13-20)10-7-11-17(21)23-14-15-8-5-4-6-9-15/h4-6,8-9,16,20H,7,10-14H2,1-3H3/t16-/m1/s1
InChIKeyLWOZCNJNUBLLHM-MRXNPFEDSA-N
MW336.43 g/mol
LogP3.24
Rot. Bonds9

About 7-O-benzyl 1-O-tert-butyl (3R)-3-(hydroxymethyl)heptanedioate

7-O-benzyl 1-O-tert-butyl (3R)-3-(hydroxymethyl)heptanedioate (PubChem CID 58234339) has the molecular formula C19H28O5 and a molecular weight of 336.43 g/mol. Its IUPAC name is 7-O-benzyl 1-O-tert-butyl (3R)-3-(hydroxymethyl)heptanedioate.

Molecular Properties

Compound Name7-O-benzyl 1-O-tert-butyl (3R)-3-(hydroxymethyl)heptanedioate
PubChem CID58234339
Molecular FormulaC19H28O5
Molecular Weight336.43 g/mol
Exact Mass336.19
IUPAC Name7-O-benzyl 1-O-tert-butyl (3R)-3-(hydroxymethyl)heptanedioate
SMILESCC(C)(C)OC(=O)C[C@H](CO)CCCC(=O)OCc1ccccc1
InChIInChI=1S/C19H28O5/c1-19(2,3)24-18(22)12-16(13-20)10-7-11-17(21)23-14-15-8-5-4-6-9-15/h4-6,8-9,16,20H,7,10-14H2,1-3H3/t16-/m1/s1
InChIKeyLWOZCNJNUBLLHM-MRXNPFEDSA-N
XLogP3.24
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.43
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-O-benzyl 4-O-tert-butyl (2S)-2-(3-hydroxypropyl)butanedioate
CID 147082944
benzyl 5-(hydroxymethyl)-9-oxononanoate
CID 145422076
5-O-benzyl 1-O-tert-butyl (2S)-2-aminopentanedioate
CID 7022309
8-O-benzyl 1-O-tert-butyl (2S)-2-aminooctanedioate
CID 163596511
tert-butyl (3R)-3-(hydroxymethyl)-4-(phenylmethoxymethoxy)butanoate
CID 10870620
2-amino-7-[(2-methylpropan-2-yl)oxy]-7-oxo-3-phenylmethoxycarbonylheptanoic acid
CID 174442636
1-O-benzyl 7-O-tert-butyl 2-aminoheptanedioate
CID 71052788
benzyl 5-hydroxyhexanoate
CID 86132450
1-O-benzyl 4-O-tert-butyl 2-O-methyl (2R)-butane-1,2,4-tricarboxylate
CID 157475891
1-O,1-O-dibenzyl 3-O-tert-butyl propane-1,1,3-tricarboxylate
CID 11315892
1-O-benzyl 6-O-tert-butyl 2-(phenylmethoxycarbonylamino)hexanedioate
CID 15567307
6-[(2-methylpropan-2-yl)oxy]-6-oxo-2-(phenylmethoxycarbonylamino)hexanoic acid
CID 15567309

Frequently Asked Questions

What is the IUPAC name of 7-O-benzyl 1-O-tert-butyl (3R)-3-(hydroxymethyl)heptanedioate?
The IUPAC name of 7-O-benzyl 1-O-tert-butyl (3R)-3-(hydroxymethyl)heptanedioate (CID 58234339) is 7-O-benzyl 1-O-tert-butyl (3R)-3-(hydroxymethyl)heptanedioate.
What is the SMILES notation for 7-O-benzyl 1-O-tert-butyl (3R)-3-(hydroxymethyl)heptanedioate?
The canonical SMILES for 7-O-benzyl 1-O-tert-butyl (3R)-3-(hydroxymethyl)heptanedioate is CC(C)(C)OC(=O)C[C@H](CO)CCCC(=O)OCc1ccccc1.
What is the InChIKey of 7-O-benzyl 1-O-tert-butyl (3R)-3-(hydroxymethyl)heptanedioate?
The InChIKey is LWOZCNJNUBLLHM-MRXNPFEDSA-N. The full InChI is InChI=1S/C19H28O5/c1-19(2,3)24-18(22)12-16(13-20)10-7-11-17(21)23-14-15-8-5-4-6-9-15/h4-6,8-9,16,20H,7,10-14H2,1-3H3/t16-/m1/s1.
What are the key properties of 7-O-benzyl 1-O-tert-butyl (3R)-3-(hydroxymethyl)heptanedioate?
7-O-benzyl 1-O-tert-butyl (3R)-3-(hydroxymethyl)heptanedioate has a molecular weight of 336.43 g/mol, XLogP of 3.24, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-O-benzyl 1-O-tert-butyl (3R)-3-(hydroxymethyl)heptanedioate is sourced from PubChem (CID 58234339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).