(3S,7S,8S,9S)-8-(4-bromophenoxy)-3-(chloroamino)-9-methyl-7-propoxyoxonan-2-one

C18H25BrClNO4 — CID 90270577

IUPAC(3S,7S,8S,9S)-8-(4-bromophenoxy)-3-(chloroamino)-9-methyl-7-propoxyoxonan-2-one
SMILESCCCO[C@H]1CCC[C@H](NCl)C(=O)O[C@@H](C)[C@@H]1Oc1ccc(Br)cc1
InChIInChI=1S/C18H25BrClNO4/c1-3-11-23-16-6-4-5-15(21-20)18(22)24-12(2)17(16)25-14-9-7-13(19)8-10-14/h7-10,12,15-17,21H,3-6,11H2,1-2H3/t12-,15-,16-,17-/m0/s1
InChIKeyKYSUMKXUGREQAH-STECZYCISA-N
MW434.76 g/mol
LogP4.22
Rot. Bonds6

About (3S,7S,8S,9S)-8-(4-bromophenoxy)-3-(chloroamino)-9-methyl-7-propoxyoxonan-2-one

(3S,7S,8S,9S)-8-(4-bromophenoxy)-3-(chloroamino)-9-methyl-7-propoxyoxonan-2-one (PubChem CID 90270577) has the molecular formula C18H25BrClNO4 and a molecular weight of 434.76 g/mol. Its IUPAC name is (3S,7S,8S,9S)-8-(4-bromophenoxy)-3-(chloroamino)-9-methyl-7-propoxyoxonan-2-one.

Molecular Properties

Compound Name(3S,7S,8S,9S)-8-(4-bromophenoxy)-3-(chloroamino)-9-methyl-7-propoxyoxonan-2-one
PubChem CID90270577
Molecular FormulaC18H25BrClNO4
Molecular Weight434.76 g/mol
Exact Mass433.07
IUPAC Name(3S,7S,8S,9S)-8-(4-bromophenoxy)-3-(chloroamino)-9-methyl-7-propoxyoxonan-2-one
SMILESCCCO[C@H]1CCC[C@H](NCl)C(=O)O[C@@H](C)[C@@H]1Oc1ccc(Br)cc1
InChIInChI=1S/C18H25BrClNO4/c1-3-11-23-16-6-4-5-15(21-20)18(22)24-12(2)17(16)25-14-9-7-13(19)8-10-14/h7-10,12,15-17,21H,3-6,11H2,1-2H3/t12-,15-,16-,17-/m0/s1
InChIKeyKYSUMKXUGREQAH-STECZYCISA-N
XLogP4.22
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.76
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S,7S,8S,9S)-8-(4-bromophenoxy)-3-(chloroamino)-9-methyl-7-propoxyoxonan-2-one?
The IUPAC name of (3S,7S,8S,9S)-8-(4-bromophenoxy)-3-(chloroamino)-9-methyl-7-propoxyoxonan-2-one (CID 90270577) is (3S,7S,8S,9S)-8-(4-bromophenoxy)-3-(chloroamino)-9-methyl-7-propoxyoxonan-2-one.
What is the SMILES notation for (3S,7S,8S,9S)-8-(4-bromophenoxy)-3-(chloroamino)-9-methyl-7-propoxyoxonan-2-one?
The canonical SMILES for (3S,7S,8S,9S)-8-(4-bromophenoxy)-3-(chloroamino)-9-methyl-7-propoxyoxonan-2-one is CCCO[C@H]1CCC[C@H](NCl)C(=O)O[C@@H](C)[C@@H]1Oc1ccc(Br)cc1.
What is the InChIKey of (3S,7S,8S,9S)-8-(4-bromophenoxy)-3-(chloroamino)-9-methyl-7-propoxyoxonan-2-one?
The InChIKey is KYSUMKXUGREQAH-STECZYCISA-N. The full InChI is InChI=1S/C18H25BrClNO4/c1-3-11-23-16-6-4-5-15(21-20)18(22)24-12(2)17(16)25-14-9-7-13(19)8-10-14/h7-10,12,15-17,21H,3-6,11H2,1-2H3/t12-,15-,16-,17-/m0/s1.
What are the key properties of (3S,7S,8S,9S)-8-(4-bromophenoxy)-3-(chloroamino)-9-methyl-7-propoxyoxonan-2-one?
(3S,7S,8S,9S)-8-(4-bromophenoxy)-3-(chloroamino)-9-methyl-7-propoxyoxonan-2-one has a molecular weight of 434.76 g/mol, XLogP of 4.22, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,7S,8S,9S)-8-(4-bromophenoxy)-3-(chloroamino)-9-methyl-7-propoxyoxonan-2-one is sourced from PubChem (CID 90270577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).