6-[aminooxy-[4-[(2-oxo-1,3,2λ5-dioxaphosphepan-2-yl)methyl]phenyl]methyl]-8-methyl-5,6-dihydrothiepino[4,5-f][1,3]benzodioxol-9-one

C24H28NO7PS — CID 22947744

IUPAC6-[aminooxy-[4-[(2-oxo-1,3,2λ5-dioxaphosphepan-2-yl)methyl]phenyl]methyl]-8-methyl-5,6-dihydrothiepino[4,5-f][1,3]benzodioxol-9-one
SMILESCC1SC(C(ON)c2ccc(CP3(=O)OCCCCO3)cc2)Cc2cc3c(cc2C1=O)OCO3
InChIInChI=1S/C24H28NO7PS/c1-15-23(26)19-12-21-20(28-14-29-21)10-18(19)11-22(34-15)24(32-25)17-6-4-16(5-7-17)13-33(27)30-8-2-3-9-31-33/h4-7,10,12,15,22,24H,2-3,8-9,11,13-14,25H2,1H3
InChIKeyRIGMDFHXXVDSLK-UHFFFAOYSA-N
MW505.53 g/mol
LogP4.80
Rot. Bonds5

About 6-[aminooxy-[4-[(2-oxo-1,3,2λ5-dioxaphosphepan-2-yl)methyl]phenyl]methyl]-8-methyl-5,6-dihydrothiepino[4,5-f][1,3]benzodioxol-9-one

6-[aminooxy-[4-[(2-oxo-1,3,2λ5-dioxaphosphepan-2-yl)methyl]phenyl]methyl]-8-methyl-5,6-dihydrothiepino[4,5-f][1,3]benzodioxol-9-one (PubChem CID 22947744) has the molecular formula C24H28NO7PS and a molecular weight of 505.53 g/mol. Its IUPAC name is 6-[aminooxy-[4-[(2-oxo-1,3,2λ5-dioxaphosphepan-2-yl)methyl]phenyl]methyl]-8-methyl-5,6-dihydrothiepino[4,5-f][1,3]benzodioxol-9-one.

Molecular Properties

Compound Name6-[aminooxy-[4-[(2-oxo-1,3,2λ5-dioxaphosphepan-2-yl)methyl]phenyl]methyl]-8-methyl-5,6-dihydrothiepino[4,5-f][1,3]benzodioxol-9-one
PubChem CID22947744
Molecular FormulaC24H28NO7PS
Molecular Weight505.53 g/mol
Exact Mass505.13
IUPAC Name6-[aminooxy-[4-[(2-oxo-1,3,2λ5-dioxaphosphepan-2-yl)methyl]phenyl]methyl]-8-methyl-5,6-dihydrothiepino[4,5-f][1,3]benzodioxol-9-one
SMILESCC1SC(C(ON)c2ccc(CP3(=O)OCCCCO3)cc2)Cc2cc3c(cc2C1=O)OCO3
InChIInChI=1S/C24H28NO7PS/c1-15-23(26)19-12-21-20(28-14-29-21)10-18(19)11-22(34-15)24(32-25)17-6-4-16(5-7-17)13-33(27)30-8-2-3-9-31-33/h4-7,10,12,15,22,24H,2-3,8-9,11,13-14,25H2,1H3
InChIKeyRIGMDFHXXVDSLK-UHFFFAOYSA-N
XLogP4.80
TPSA106.31 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.53
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze 6-[aminooxy-[4-[(2-oxo-1,3,2λ5-dioxaphosphepan-2-yl)methyl]phenyl]methyl]-8-methyl-5,6-dihydrothiepino[4,5-f][1,3]benzodioxol-9-one with MolForge

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Related Compounds

6-methyl-8,9-dihydrothiepino[4,5-f][1,3]benzodioxol-5-one
CID 142631341
(1S)-2-amino-1-phenylpropane-1,3-diol;(6S,8S)-8-methyl-9-oxo-5,6-dihydrothiepino[4,5-f][1,3]benzodioxole-6-carboxylic acid
CID 67597202
(6R,8S)-8-methyl-9-oxo-N-[4-(1,3-thiazolidin-3-ylmethyl)phenyl]-5,6-dihydrothiepino[4,5-f][1,3]benzodioxole-6-carboxamide
CID 70024183
(6R,8S)-N-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenyl]-8-methyl-9-oxo-5,6-dihydrothiepino[4,5-f][1,3]benzodioxole-6-carboxamide
CID 11155958
(6R,8S)-N-[4-(diethoxyphosphorylmethyl)phenyl]-8-methyl-5-oxo-8,9-dihydrothiepino[4,5-f][1,3]benzodioxole-6-carboxamide
CID 90868549
6-bromo-5,6-dihydrocyclopenta[f][1,3]benzodioxol-7-one
CID 10944996
(6R)-6-methyl-6,7-dihydro-5H-benzo[f][1,3]benzodioxol-8-one
CID 134967336
methyl (6S,8R)-6-ethyl-5-oxo-8,9-dihydrothiepino[4,5-f][1,3]benzodioxole-8-carboxylate
CID 10828611
6,8,8a,9-tetrahydro-5aH-[2]benzofuro[5,6-f][1,3]benzodioxol-5-one
CID 154326263
ethyl 7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinoline-5-carboxylate
CID 46197385
O-(1,3-benzodioxol-5-ylmethyl)hydroxylamine
CID 22419624
(5aS,8aR)-5-propan-2-ylidene-5a,6,8a,9-tetrahydro-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one
CID 71220166

Frequently Asked Questions

What is the IUPAC name of 6-[aminooxy-[4-[(2-oxo-1,3,2λ5-dioxaphosphepan-2-yl)methyl]phenyl]methyl]-8-methyl-5,6-dihydrothiepino[4,5-f][1,3]benzodioxol-9-one?
The IUPAC name of 6-[aminooxy-[4-[(2-oxo-1,3,2λ5-dioxaphosphepan-2-yl)methyl]phenyl]methyl]-8-methyl-5,6-dihydrothiepino[4,5-f][1,3]benzodioxol-9-one (CID 22947744) is 6-[aminooxy-[4-[(2-oxo-1,3,2λ5-dioxaphosphepan-2-yl)methyl]phenyl]methyl]-8-methyl-5,6-dihydrothiepino[4,5-f][1,3]benzodioxol-9-one.
What is the SMILES notation for 6-[aminooxy-[4-[(2-oxo-1,3,2λ5-dioxaphosphepan-2-yl)methyl]phenyl]methyl]-8-methyl-5,6-dihydrothiepino[4,5-f][1,3]benzodioxol-9-one?
The canonical SMILES for 6-[aminooxy-[4-[(2-oxo-1,3,2λ5-dioxaphosphepan-2-yl)methyl]phenyl]methyl]-8-methyl-5,6-dihydrothiepino[4,5-f][1,3]benzodioxol-9-one is CC1SC(C(ON)c2ccc(CP3(=O)OCCCCO3)cc2)Cc2cc3c(cc2C1=O)OCO3.
What is the InChIKey of 6-[aminooxy-[4-[(2-oxo-1,3,2λ5-dioxaphosphepan-2-yl)methyl]phenyl]methyl]-8-methyl-5,6-dihydrothiepino[4,5-f][1,3]benzodioxol-9-one?
The InChIKey is RIGMDFHXXVDSLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28NO7PS/c1-15-23(26)19-12-21-20(28-14-29-21)10-18(19)11-22(34-15)24(32-25)17-6-4-16(5-7-17)13-33(27)30-8-2-3-9-31-33/h4-7,10,12,15,22,24H,2-3,8-9,11,13-14,25H2,1H3.
What are the key properties of 6-[aminooxy-[4-[(2-oxo-1,3,2λ5-dioxaphosphepan-2-yl)methyl]phenyl]methyl]-8-methyl-5,6-dihydrothiepino[4,5-f][1,3]benzodioxol-9-one?
6-[aminooxy-[4-[(2-oxo-1,3,2λ5-dioxaphosphepan-2-yl)methyl]phenyl]methyl]-8-methyl-5,6-dihydrothiepino[4,5-f][1,3]benzodioxol-9-one has a molecular weight of 505.53 g/mol, XLogP of 4.80, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[aminooxy-[4-[(2-oxo-1,3,2λ5-dioxaphosphepan-2-yl)methyl]phenyl]methyl]-8-methyl-5,6-dihydrothiepino[4,5-f][1,3]benzodioxol-9-one is sourced from PubChem (CID 22947744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).