[(4'R,6R)-8'-acetyloxy-4,4-dimethyl-4'-phenyl-2-sulfanylidenespiro[1,3-diazinane-6,2'-3,4-dihydrochromene]-7'-yl] acetate

C24H26N2O5S — CID 28838431

IUPAC[(4'R,6R)-8'-acetyloxy-4,4-dimethyl-4'-phenyl-2-sulfanylidenespiro[1,3-diazinane-6,2'-3,4-dihydrochromene]-7'-yl] acetate
SMILESCC(=O)Oc1ccc2c(c1OC(C)=O)O[C@]1(C[C@@H]2c2ccccc2)CC(C)(C)NC(=S)N1
InChIInChI=1S/C24H26N2O5S/c1-14(27)29-19-11-10-17-18(16-8-6-5-7-9-16)12-24(13-23(3,4)25-22(32)26-24)31-20(17)21(19)30-15(2)28/h5-11,18H,12-13H2,1-4H3,(H2,25,26,32)/t18-,24-/m1/s1
InChIKeyLSMPSJDJLZEMRF-HOYKHHGWSA-N
MW454.55 g/mol
LogP3.79
Rot. Bonds3

About [(4'R,6R)-8'-acetyloxy-4,4-dimethyl-4'-phenyl-2-sulfanylidenespiro[1,3-diazinane-6,2'-3,4-dihydrochromene]-7'-yl] acetate

[(4'R,6R)-8'-acetyloxy-4,4-dimethyl-4'-phenyl-2-sulfanylidenespiro[1,3-diazinane-6,2'-3,4-dihydrochromene]-7'-yl] acetate (PubChem CID 28838431) has the molecular formula C24H26N2O5S and a molecular weight of 454.55 g/mol. Its IUPAC name is [(4'R,6R)-8'-acetyloxy-4,4-dimethyl-4'-phenyl-2-sulfanylidenespiro[1,3-diazinane-6,2'-3,4-dihydrochromene]-7'-yl] acetate.

Molecular Properties

Compound Name[(4'R,6R)-8'-acetyloxy-4,4-dimethyl-4'-phenyl-2-sulfanylidenespiro[1,3-diazinane-6,2'-3,4-dihydrochromene]-7'-yl] acetate
PubChem CID28838431
Molecular FormulaC24H26N2O5S
Molecular Weight454.55 g/mol
Exact Mass454.16
IUPAC Name[(4'R,6R)-8'-acetyloxy-4,4-dimethyl-4'-phenyl-2-sulfanylidenespiro[1,3-diazinane-6,2'-3,4-dihydrochromene]-7'-yl] acetate
SMILESCC(=O)Oc1ccc2c(c1OC(C)=O)O[C@]1(C[C@@H]2c2ccccc2)CC(C)(C)NC(=S)N1
InChIInChI=1S/C24H26N2O5S/c1-14(27)29-19-11-10-17-18(16-8-6-5-7-9-16)12-24(13-23(3,4)25-22(32)26-24)31-20(17)21(19)30-15(2)28/h5-11,18H,12-13H2,1-4H3,(H2,25,26,32)/t18-,24-/m1/s1
InChIKeyLSMPSJDJLZEMRF-HOYKHHGWSA-N
XLogP3.79
TPSA85.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.55
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

[(4'R,6S)-4,4,8'-trimethyl-2-sulfanylidene-4'-thiophen-2-ylspiro[1,3-diazinane-6,2'-3,4-dihydrochromene]-7'-yl] acetate
CID 1134507
[6'-chloro-4'-(2-chlorophenyl)-4,4-dimethyl-2-sulfanylidenespiro[1,3-diazinane-6,2'-3,4-dihydrochromene]-7'-yl] cyclopropanecarboxylate
CID 3218985
(4'S,6S)-7'-hydroxy-4,4,5'-trimethyl-4'-(3-methylphenyl)spiro[1,3-diazinane-6,2'-3,4-dihydrochromene]-2-thione
CID 1139267
(4'S,6R)-7'-hydroxy-4,4,5'-trimethyl-4'-(3-methylphenyl)spiro[1,3-diazinane-6,2'-3,4-dihydrochromene]-2-thione
CID 1139264
methyl (2S,4R)-2-hydroxy-4-phenyl-3,4-dihydrobenzo[h]chromene-2-carboxylate
CID 56931553
[4-(5-acetyl-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-4-yl)-2-methoxy-3-nitrophenyl] acetate
CID 19656056
(4'S,6S)-6'-chloro-7'-hydroxy-4,4-dimethyl-4'-thiophen-2-ylspiro[1,3-diazinane-6,2'-3,4-dihydrochromene]-2-thione
CID 983799
(8-acetyloxy-4-hydroxy-4-methoxy-3-phenyl-2,3-dihydrochromen-7-yl) acetate;[4-(7,8-diacetyloxy-4-hydroxy-3,4-dihydro-2H-chromen-3-yl)phenyl] acetate
CID 70111774
(6-acetyloxy-12-hydroxy-13,16,16-trimethyl-15-oxatetracyclo[8.7.1.02,7.014,18]octadeca-2(7),3,5,10,12,14(18)-hexaen-5-yl) acetate
CID 11647219
(2-acetyloxy-3-fluorophenyl) acetate
CID 540078
[2-[(1S,2R)-2-phenylcyclopropyl]phenyl] acetate
CID 100932606
(1S,9S,12Z)-12-(1-hydroxyethylidene)-6-methoxy-9-methyl-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one
CID 54717265

Frequently Asked Questions

What is the IUPAC name of [(4'R,6R)-8'-acetyloxy-4,4-dimethyl-4'-phenyl-2-sulfanylidenespiro[1,3-diazinane-6,2'-3,4-dihydrochromene]-7'-yl] acetate?
The IUPAC name of [(4'R,6R)-8'-acetyloxy-4,4-dimethyl-4'-phenyl-2-sulfanylidenespiro[1,3-diazinane-6,2'-3,4-dihydrochromene]-7'-yl] acetate (CID 28838431) is [(4'R,6R)-8'-acetyloxy-4,4-dimethyl-4'-phenyl-2-sulfanylidenespiro[1,3-diazinane-6,2'-3,4-dihydrochromene]-7'-yl] acetate.
What is the SMILES notation for [(4'R,6R)-8'-acetyloxy-4,4-dimethyl-4'-phenyl-2-sulfanylidenespiro[1,3-diazinane-6,2'-3,4-dihydrochromene]-7'-yl] acetate?
The canonical SMILES for [(4'R,6R)-8'-acetyloxy-4,4-dimethyl-4'-phenyl-2-sulfanylidenespiro[1,3-diazinane-6,2'-3,4-dihydrochromene]-7'-yl] acetate is CC(=O)Oc1ccc2c(c1OC(C)=O)O[C@]1(C[C@@H]2c2ccccc2)CC(C)(C)NC(=S)N1.
What is the InChIKey of [(4'R,6R)-8'-acetyloxy-4,4-dimethyl-4'-phenyl-2-sulfanylidenespiro[1,3-diazinane-6,2'-3,4-dihydrochromene]-7'-yl] acetate?
The InChIKey is LSMPSJDJLZEMRF-HOYKHHGWSA-N. The full InChI is InChI=1S/C24H26N2O5S/c1-14(27)29-19-11-10-17-18(16-8-6-5-7-9-16)12-24(13-23(3,4)25-22(32)26-24)31-20(17)21(19)30-15(2)28/h5-11,18H,12-13H2,1-4H3,(H2,25,26,32)/t18-,24-/m1/s1.
What are the key properties of [(4'R,6R)-8'-acetyloxy-4,4-dimethyl-4'-phenyl-2-sulfanylidenespiro[1,3-diazinane-6,2'-3,4-dihydrochromene]-7'-yl] acetate?
[(4'R,6R)-8'-acetyloxy-4,4-dimethyl-4'-phenyl-2-sulfanylidenespiro[1,3-diazinane-6,2'-3,4-dihydrochromene]-7'-yl] acetate has a molecular weight of 454.55 g/mol, XLogP of 3.79, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(4'R,6R)-8'-acetyloxy-4,4-dimethyl-4'-phenyl-2-sulfanylidenespiro[1,3-diazinane-6,2'-3,4-dihydrochromene]-7'-yl] acetate is sourced from PubChem (CID 28838431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).