(3S,7S,8R,9S)-7-benzyl-3,9-dimethyl-8-(2-methylpropoxy)-1,5-dioxonan-2-one chloride

C20H30ClO4- — CID 161128024

IUPAC(3S,7S,8R,9S)-7-benzyl-3,9-dimethyl-8-(2-methylpropoxy)-1,5-dioxonan-2-one chloride
SMILESCC(C)CO[C@@H]1[C@H](Cc2ccccc2)COC[C@H](C)C(=O)O[C@H]1C.[Cl-]
InChIInChI=1S/C20H30O4.ClH/c1-14(2)11-23-19-16(4)24-20(21)15(3)12-22-13-18(19)10-17-8-6-5-7-9-17;/h5-9,14-16,18-19H,10-13H2,1-4H3;1H/p-1/t15-,16-,18+,19-;/m0./s1
InChIKeyBXRHMKYDFKLGRB-GFUJYVGWSA-M
MW369.91 g/mol
LogP0.49
Rot. Bonds5

About (3S,7S,8R,9S)-7-benzyl-3,9-dimethyl-8-(2-methylpropoxy)-1,5-dioxonan-2-one chloride

(3S,7S,8R,9S)-7-benzyl-3,9-dimethyl-8-(2-methylpropoxy)-1,5-dioxonan-2-one chloride (PubChem CID 161128024) has the molecular formula C20H30ClO4- and a molecular weight of 369.91 g/mol. Its IUPAC name is (3S,7S,8R,9S)-7-benzyl-3,9-dimethyl-8-(2-methylpropoxy)-1,5-dioxonan-2-one chloride.

Molecular Properties

Compound Name(3S,7S,8R,9S)-7-benzyl-3,9-dimethyl-8-(2-methylpropoxy)-1,5-dioxonan-2-one chloride
PubChem CID161128024
Molecular FormulaC20H30ClO4-
Molecular Weight369.91 g/mol
Exact Mass369.18
IUPAC Name(3S,7S,8R,9S)-7-benzyl-3,9-dimethyl-8-(2-methylpropoxy)-1,5-dioxonan-2-one chloride
SMILESCC(C)CO[C@@H]1[C@H](Cc2ccccc2)COC[C@H](C)C(=O)O[C@H]1C.[Cl-]
InChIInChI=1S/C20H30O4.ClH/c1-14(2)11-23-19-16(4)24-20(21)15(3)12-22-13-18(19)10-17-8-6-5-7-9-17;/h5-9,14-16,18-19H,10-13H2,1-4H3;1H/p-1/t15-,16-,18+,19-;/m0./s1
InChIKeyBXRHMKYDFKLGRB-GFUJYVGWSA-M
XLogP0.49
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.91
LogP ≤ 50.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (3S,7S,8R,9S)-7-benzyl-3,9-dimethyl-8-(2-methylpropoxy)-1,5-dioxonan-2-one chloride with MolForge

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Related Compounds

(3S,8S,9R,10S)-3-amino-8-benzyl-10-methyl-9-(2-methylpropoxy)-1,5-dioxecan-2-one
CID 121460717
[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
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,7R,8R,9S)-3-amino-7-[(4-fluorophenyl)methyl]-9-methyl-8-(2-methylpropoxy)oxonan-2-one;hydrochloride
CID 158438374
(3S,7R,8R,9S)-3-amino-7-benzyl-9-methyl-8-(2-phenylethyl)-1,5-dioxonan-2-one
CID 118653490
tert-butyl N-(7-benzyl-9-methyl-2-oxo-8-phenoxy-1,5-dioxonan-3-yl)carbamate
CID 123172116
[2-[[7-[(4-fluorophenyl)methyl]-9-methyl-8-(2-methylpropoxy)-2-oxo-1,5-dioxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl] acetate
CID 123593525
4-benzyloxolan-3-ol
CID 14785279
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
(3S,7S,8S,9S)-3-amino-9-methyl-7,8-bis(2-methylpropoxy)-1,5-dioxonan-2-one
CID 86701298
4-benzyl-3-methyloxolan-2-one
CID 86193814

Frequently Asked Questions

What is the IUPAC name of (3S,7S,8R,9S)-7-benzyl-3,9-dimethyl-8-(2-methylpropoxy)-1,5-dioxonan-2-one chloride?
The IUPAC name of (3S,7S,8R,9S)-7-benzyl-3,9-dimethyl-8-(2-methylpropoxy)-1,5-dioxonan-2-one chloride (CID 161128024) is (3S,7S,8R,9S)-7-benzyl-3,9-dimethyl-8-(2-methylpropoxy)-1,5-dioxonan-2-one chloride.
What is the SMILES notation for (3S,7S,8R,9S)-7-benzyl-3,9-dimethyl-8-(2-methylpropoxy)-1,5-dioxonan-2-one chloride?
The canonical SMILES for (3S,7S,8R,9S)-7-benzyl-3,9-dimethyl-8-(2-methylpropoxy)-1,5-dioxonan-2-one chloride is CC(C)CO[C@@H]1[C@H](Cc2ccccc2)COC[C@H](C)C(=O)O[C@H]1C.[Cl-].
What is the InChIKey of (3S,7S,8R,9S)-7-benzyl-3,9-dimethyl-8-(2-methylpropoxy)-1,5-dioxonan-2-one chloride?
The InChIKey is BXRHMKYDFKLGRB-GFUJYVGWSA-M. The full InChI is InChI=1S/C20H30O4.ClH/c1-14(2)11-23-19-16(4)24-20(21)15(3)12-22-13-18(19)10-17-8-6-5-7-9-17;/h5-9,14-16,18-19H,10-13H2,1-4H3;1H/p-1/t15-,16-,18+,19-;/m0./s1.
What are the key properties of (3S,7S,8R,9S)-7-benzyl-3,9-dimethyl-8-(2-methylpropoxy)-1,5-dioxonan-2-one chloride?
(3S,7S,8R,9S)-7-benzyl-3,9-dimethyl-8-(2-methylpropoxy)-1,5-dioxonan-2-one chloride has a molecular weight of 369.91 g/mol, XLogP of 0.49, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,7S,8R,9S)-7-benzyl-3,9-dimethyl-8-(2-methylpropoxy)-1,5-dioxonan-2-one chloride is sourced from PubChem (CID 161128024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).