[(3S,7R,8S,9S)-7-benzyl-8-(hydroxymethyl)-9-methyl-2-oxo-1,5-dioxonan-3-yl]carbamic acid

C17H23NO6 — CID 118645522

IUPAC[(3S,7R,8S,9S)-7-benzyl-8-(hydroxymethyl)-9-methyl-2-oxo-1,5-dioxonan-3-yl]carbamic acid
SMILESC[C@@H]1OC(=O)[C@@H](NC(=O)O)COC[C@H](Cc2ccccc2)[C@H]1CO
InChIInChI=1S/C17H23NO6/c1-11-14(8-19)13(7-12-5-3-2-4-6-12)9-23-10-15(16(20)24-11)18-17(21)22/h2-6,11,13-15,18-19H,7-10H2,1H3,(H,21,22)/t11-,13-,14-,15-/m0/s1
InChIKeyKSFVQUPXQKWSMB-MXAVVETBSA-N
MW337.37 g/mol
LogP1.05
Rot. Bonds4

About [(3S,7R,8S,9S)-7-benzyl-8-(hydroxymethyl)-9-methyl-2-oxo-1,5-dioxonan-3-yl]carbamic acid

[(3S,7R,8S,9S)-7-benzyl-8-(hydroxymethyl)-9-methyl-2-oxo-1,5-dioxonan-3-yl]carbamic acid (PubChem CID 118645522) has the molecular formula C17H23NO6 and a molecular weight of 337.37 g/mol. Its IUPAC name is [(3S,7R,8S,9S)-7-benzyl-8-(hydroxymethyl)-9-methyl-2-oxo-1,5-dioxonan-3-yl]carbamic acid.

Molecular Properties

Compound Name[(3S,7R,8S,9S)-7-benzyl-8-(hydroxymethyl)-9-methyl-2-oxo-1,5-dioxonan-3-yl]carbamic acid
PubChem CID118645522
Molecular FormulaC17H23NO6
Molecular Weight337.37 g/mol
Exact Mass337.15
IUPAC Name[(3S,7R,8S,9S)-7-benzyl-8-(hydroxymethyl)-9-methyl-2-oxo-1,5-dioxonan-3-yl]carbamic acid
SMILESC[C@@H]1OC(=O)[C@@H](NC(=O)O)COC[C@H](Cc2ccccc2)[C@H]1CO
InChIInChI=1S/C17H23NO6/c1-11-14(8-19)13(7-12-5-3-2-4-6-12)9-23-10-15(16(20)24-11)18-17(21)22/h2-6,11,13-15,18-19H,7-10H2,1H3,(H,21,22)/t11-,13-,14-,15-/m0/s1
InChIKeyKSFVQUPXQKWSMB-MXAVVETBSA-N
XLogP1.05
TPSA105.09 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.37
LogP ≤ 51.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze [(3S,7R,8S,9S)-7-benzyl-8-(hydroxymethyl)-9-methyl-2-oxo-1,5-dioxonan-3-yl]carbamic acid with MolForge

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Related Compounds

tert-butyl N-(7-benzyl-9-methyl-2-oxo-8-phenoxy-1,5-dioxonan-3-yl)carbamate
CID 123172116
N-[(7R,8R,9S)-7-benzyl-9-methyl-8-(2-methylpropyl)-2-oxo-1,5-dioxonan-3-yl]-3-hydroxy-4-methoxypyridine-2-carboxamide
CID 134462101
tert-butyl N-[(3S,7R,8R,9S)-7,8-bis[(3-methoxyphenyl)methyl]-9-methyl-2-oxo-1,5-dioxonan-3-yl]carbamate
CID 118653524
N-[(3S,7R,8R,9S)-7-benzyl-9-methyl-8-(3-methylbutyl)-2-oxo-1,5-dioxonan-3-yl]-3-hydroxy-4-methoxypyridine-2-carboxamide
CID 118653471
(3S,7R,8R,9S)-3-amino-7-benzyl-9-methyl-8-(2-phenylethyl)-1,5-dioxonan-2-one
CID 118653490
N-[(7R,8S,9S)-7-benzyl-9-methyl-8-(2-methylpropoxymethyl)-2-oxo-1,5-dioxonan-3-yl]-3-hydroxy-4-methoxypyridine-2-carboxamide
CID 134462067
N-[(3S,7R,8S,9S)-7-benzyl-9-methyl-8-(2-methylpropoxymethyl)-2-oxo-1,5-dioxonan-3-yl]-3-hydroxy-4-methoxypyridine-2-carboxamide
CID 118653443
[2-[[(3S,7R,8R,9S)-7-benzyl-9-methyl-2-oxo-8-(2-phenylethyl)-1,5-dioxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl]oxymethyl acetate
CID 118653356
[2-[[(3S,7R,8S,9S)-7-benzyl-9-methyl-2-oxo-8-(phenoxymethyl)-1,5-dioxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl]oxymethyl acetate
CID 118653420
tert-butyl N-[(3S,7R,8R,9S)-9-methyl-2-oxo-8-[[4-(trifluoromethoxy)phenyl]methyl]-7-[[4-(trifluoromethyl)phenyl]methyl]-1,5-dioxonan-3-yl]carbamate
CID 118653537
tert-butyl N-[9-methyl-2-oxo-7,8-bis(phenylmethoxy)-1,5-dioxonan-3-yl]carbamate
CID 123502531
[2-[[(3S,7R,8R,9S)-8-benzyl-9-methyl-2-oxo-7-[[4-(trifluoromethyl)phenyl]methyl]-1,5-dioxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl]oxymethyl 2-methylpropanoate
CID 118653382

Frequently Asked Questions

What is the IUPAC name of [(3S,7R,8S,9S)-7-benzyl-8-(hydroxymethyl)-9-methyl-2-oxo-1,5-dioxonan-3-yl]carbamic acid?
The IUPAC name of [(3S,7R,8S,9S)-7-benzyl-8-(hydroxymethyl)-9-methyl-2-oxo-1,5-dioxonan-3-yl]carbamic acid (CID 118645522) is [(3S,7R,8S,9S)-7-benzyl-8-(hydroxymethyl)-9-methyl-2-oxo-1,5-dioxonan-3-yl]carbamic acid.
What is the SMILES notation for [(3S,7R,8S,9S)-7-benzyl-8-(hydroxymethyl)-9-methyl-2-oxo-1,5-dioxonan-3-yl]carbamic acid?
The canonical SMILES for [(3S,7R,8S,9S)-7-benzyl-8-(hydroxymethyl)-9-methyl-2-oxo-1,5-dioxonan-3-yl]carbamic acid is C[C@@H]1OC(=O)[C@@H](NC(=O)O)COC[C@H](Cc2ccccc2)[C@H]1CO.
What is the InChIKey of [(3S,7R,8S,9S)-7-benzyl-8-(hydroxymethyl)-9-methyl-2-oxo-1,5-dioxonan-3-yl]carbamic acid?
The InChIKey is KSFVQUPXQKWSMB-MXAVVETBSA-N. The full InChI is InChI=1S/C17H23NO6/c1-11-14(8-19)13(7-12-5-3-2-4-6-12)9-23-10-15(16(20)24-11)18-17(21)22/h2-6,11,13-15,18-19H,7-10H2,1H3,(H,21,22)/t11-,13-,14-,15-/m0/s1.
What are the key properties of [(3S,7R,8S,9S)-7-benzyl-8-(hydroxymethyl)-9-methyl-2-oxo-1,5-dioxonan-3-yl]carbamic acid?
[(3S,7R,8S,9S)-7-benzyl-8-(hydroxymethyl)-9-methyl-2-oxo-1,5-dioxonan-3-yl]carbamic acid has a molecular weight of 337.37 g/mol, XLogP of 1.05, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,7R,8S,9S)-7-benzyl-8-(hydroxymethyl)-9-methyl-2-oxo-1,5-dioxonan-3-yl]carbamic acid is sourced from PubChem (CID 118645522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).