(3S,8S,9R,10S)-3-amino-8-benzyl-10-methyl-9-(2-methylpropoxy)-1,5-dioxecan-2-one

C20H31NO4 — CID 121460717

IUPAC(3S,8S,9R,10S)-3-amino-8-benzyl-10-methyl-9-(2-methylpropoxy)-1,5-dioxecan-2-one
SMILESCC(C)CO[C@@H]1[C@@H](Cc2ccccc2)CCOC[C@H](N)C(=O)O[C@H]1C
InChIInChI=1S/C20H31NO4/c1-14(2)12-24-19-15(3)25-20(22)18(21)13-23-10-9-17(19)11-16-7-5-4-6-8-16/h4-8,14-15,17-19H,9-13,21H2,1-3H3/t15-,17+,18-,19-/m0/s1
InChIKeyWZOLNYQMTAEHIL-NQYYFHDYSA-N
MW349.47 g/mol
LogP2.57
Rot. Bonds5

About (3S,8S,9R,10S)-3-amino-8-benzyl-10-methyl-9-(2-methylpropoxy)-1,5-dioxecan-2-one

(3S,8S,9R,10S)-3-amino-8-benzyl-10-methyl-9-(2-methylpropoxy)-1,5-dioxecan-2-one (PubChem CID 121460717) has the molecular formula C20H31NO4 and a molecular weight of 349.47 g/mol. Its IUPAC name is (3S,8S,9R,10S)-3-amino-8-benzyl-10-methyl-9-(2-methylpropoxy)-1,5-dioxecan-2-one.

Molecular Properties

Compound Name(3S,8S,9R,10S)-3-amino-8-benzyl-10-methyl-9-(2-methylpropoxy)-1,5-dioxecan-2-one
PubChem CID121460717
Molecular FormulaC20H31NO4
Molecular Weight349.47 g/mol
Exact Mass349.23
IUPAC Name(3S,8S,9R,10S)-3-amino-8-benzyl-10-methyl-9-(2-methylpropoxy)-1,5-dioxecan-2-one
SMILESCC(C)CO[C@@H]1[C@@H](Cc2ccccc2)CCOC[C@H](N)C(=O)O[C@H]1C
InChIInChI=1S/C20H31NO4/c1-14(2)12-24-19-15(3)25-20(22)18(21)13-23-10-9-17(19)11-16-7-5-4-6-8-16/h4-8,14-15,17-19H,9-13,21H2,1-3H3/t15-,17+,18-,19-/m0/s1
InChIKeyWZOLNYQMTAEHIL-NQYYFHDYSA-N
XLogP2.57
TPSA70.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.47
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3S,8S,9R,10S)-3-amino-8-benzyl-10-methyl-9-(2-methylpropoxy)-1,5-dioxecan-2-one with MolForge

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Related Compounds

(3S,7S,8R,9S)-7-benzyl-3,9-dimethyl-8-(2-methylpropoxy)-1,5-dioxonan-2-one chloride
CID 161128024
(3S,7R,8R,9S)-3-amino-7-[(4-fluorophenyl)methyl]-9-methyl-8-(2-methylpropoxy)oxonan-2-one;hydrochloride
CID 158438374
(3S,7S,8S,9S)-3-amino-9-methyl-7,8-bis(2-methylpropoxy)-1,5-dioxonan-2-one
CID 86701298
[2-[2-[(3R,8S,9R,10S)-8-benzyl-10-methyl-9-(2-methylpropoxy)-2-oxo-1,6-dioxecan-3-yl]acetyl]-4-methoxy-3-pyridinyl]oxymethyl acetate
CID 160715470
(3S,7R,8R,9S)-3-amino-7-benzyl-9-methyl-8-(2-phenylethyl)-1,5-dioxonan-2-one
CID 118653490
(3S,7R,8R,9S)-3-amino-8-benzyl-7-(cyclopropylmethyl)-9-methyl-1,5-dioxonan-2-one;hydrochloride
CID 162316576
3-amino-7-[[3-[[3-amino-8-[(4-methylphenyl)methyl]-7-(2-methylpropoxy)-4-oxo-1,5-dioxonan-6-yl]methyl]cyclopentyl]methyl]-9-methyl-8-pentoxy-1,5-dioxonan-2-one
CID 123261899
(3S,7S,8S,9S)-3-amino-9-methyl-7-(2-methylpropoxy)-8-phenoxyoxonan-2-one
CID 90265293
(3S,7R,8R,9S)-3-amino-9-methyl-7-(3-methylbutyl)-8-(2-phenylethyl)-1,5-dioxonan-2-one
CID 118653491
(3S,7R,8S,9S)-3-amino-7-benzyl-9-methyl-8-phenyloxonan-2-one
CID 118501786
(3S,7R,8R,9S)-3-amino-7-[(4-methoxyphenyl)methyl]-9-methyl-8-phenoxyoxonan-2-one;hydrochloride
CID 162332009
(3R,4S,7S)-7-amino-4-methyl-3-[(2-phenylphenyl)methyl]-1,5-dioxonan-6-one
CID 118652462

Frequently Asked Questions

What is the IUPAC name of (3S,8S,9R,10S)-3-amino-8-benzyl-10-methyl-9-(2-methylpropoxy)-1,5-dioxecan-2-one?
The IUPAC name of (3S,8S,9R,10S)-3-amino-8-benzyl-10-methyl-9-(2-methylpropoxy)-1,5-dioxecan-2-one (CID 121460717) is (3S,8S,9R,10S)-3-amino-8-benzyl-10-methyl-9-(2-methylpropoxy)-1,5-dioxecan-2-one.
What is the SMILES notation for (3S,8S,9R,10S)-3-amino-8-benzyl-10-methyl-9-(2-methylpropoxy)-1,5-dioxecan-2-one?
The canonical SMILES for (3S,8S,9R,10S)-3-amino-8-benzyl-10-methyl-9-(2-methylpropoxy)-1,5-dioxecan-2-one is CC(C)CO[C@@H]1[C@@H](Cc2ccccc2)CCOC[C@H](N)C(=O)O[C@H]1C.
What is the InChIKey of (3S,8S,9R,10S)-3-amino-8-benzyl-10-methyl-9-(2-methylpropoxy)-1,5-dioxecan-2-one?
The InChIKey is WZOLNYQMTAEHIL-NQYYFHDYSA-N. The full InChI is InChI=1S/C20H31NO4/c1-14(2)12-24-19-15(3)25-20(22)18(21)13-23-10-9-17(19)11-16-7-5-4-6-8-16/h4-8,14-15,17-19H,9-13,21H2,1-3H3/t15-,17+,18-,19-/m0/s1.
What are the key properties of (3S,8S,9R,10S)-3-amino-8-benzyl-10-methyl-9-(2-methylpropoxy)-1,5-dioxecan-2-one?
(3S,8S,9R,10S)-3-amino-8-benzyl-10-methyl-9-(2-methylpropoxy)-1,5-dioxecan-2-one has a molecular weight of 349.47 g/mol, XLogP of 2.57, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,8S,9R,10S)-3-amino-8-benzyl-10-methyl-9-(2-methylpropoxy)-1,5-dioxecan-2-one is sourced from PubChem (CID 121460717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).