[6-acetyloxy-2-[[4-[(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)methyl]phenoxy]methyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-4-yl] benzoate

C33H33NO8S — CID 54260265

IUPAC[6-acetyloxy-2-[[4-[(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)methyl]phenoxy]methyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-4-yl] benzoate
SMILESCC(=O)Oc1c(C)c(C)c2c(c1C)C(OC(=O)c1ccccc1)CC(C)(COc1ccc(Cc3sc(=O)[nH]c3O)cc1)O2
InChIInChI=1S/C33H33NO8S/c1-18-19(2)29-27(20(3)28(18)40-21(4)35)25(41-31(37)23-9-7-6-8-10-23)16-33(5,42-29)17-39-24-13-11-22(12-14-24)15-26-30(36)34-32(38)43-26/h6-14,25,36H,15-17H2,1-5H3,(H,34,38)
InChIKeyRCZVDSBFHKDUCT-UHFFFAOYSA-N
MW603.69 g/mol
LogP6.10
Rot. Bonds8

About [6-acetyloxy-2-[[4-[(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)methyl]phenoxy]methyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-4-yl] benzoate

[6-acetyloxy-2-[[4-[(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)methyl]phenoxy]methyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-4-yl] benzoate (PubChem CID 54260265) has the molecular formula C33H33NO8S and a molecular weight of 603.69 g/mol. Its IUPAC name is [6-acetyloxy-2-[[4-[(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)methyl]phenoxy]methyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-4-yl] benzoate.

Molecular Properties

Compound Name[6-acetyloxy-2-[[4-[(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)methyl]phenoxy]methyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-4-yl] benzoate
PubChem CID54260265
Molecular FormulaC33H33NO8S
Molecular Weight603.69 g/mol
Exact Mass603.19
IUPAC Name[6-acetyloxy-2-[[4-[(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)methyl]phenoxy]methyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-4-yl] benzoate
SMILESCC(=O)Oc1c(C)c(C)c2c(c1C)C(OC(=O)c1ccccc1)CC(C)(COc1ccc(Cc3sc(=O)[nH]c3O)cc1)O2
InChIInChI=1S/C33H33NO8S/c1-18-19(2)29-27(20(3)28(18)40-21(4)35)25(41-31(37)23-9-7-6-8-10-23)16-33(5,42-29)17-39-24-13-11-22(12-14-24)15-26-30(36)34-32(38)43-26/h6-14,25,36H,15-17H2,1-5H3,(H,34,38)
InChIKeyRCZVDSBFHKDUCT-UHFFFAOYSA-N
XLogP6.10
TPSA124.15 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.69
LogP ≤ 56.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [6-acetyloxy-2-[[4-[(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)methyl]phenoxy]methyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-4-yl] benzoate with MolForge

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Related Compounds

4-hydroxy-5-[[4-[(6-methoxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)methoxy]phenyl]methyl]-3H-1,3-thiazol-2-one
CID 90707520
[2-[3-[4-[(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)methyl]phenyl]propyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl] 2-chlorobenzoate
CID 54522504
[2-[[4-[(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)methyl]phenoxy]methyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl] 2-[1-[2-[benzyl-(2-methyl-2-nitrososulfanylpropyl)amino]-2-oxoethyl]cyclopentyl]acetate
CID 91262639
4-hydroxy-5-[[4-[[6-hydroxy-5,7,8-trimethyl-2-(2-methylpropyl)-3H-1,4-benzodioxin-2-yl]methoxy]phenyl]methyl]-3H-1,3-thiazol-2-one
CID 90834823
4-hydroxy-5-[[4-[(6-hydroxy-2-methyl-7-propan-2-yl-3,4-dihydrochromen-2-yl)methoxy]phenyl]methyl]-3H-1,3-thiazol-2-one
CID 54215402
[2-[[4-(benzylsulfonylamino)phenoxy]methyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl] acetate
CID 139881971
[2,5,7,8-tetramethyl-2-[[4-[methyl-(2-phenylacetyl)amino]phenoxy]methyl]-3,4-dihydrochromen-6-yl] acetate
CID 139881949
5-[[4-[(7-tert-butyl-6-hydroxy-4-oxo-2-propan-2-yl-3H-chromen-2-yl)methoxy]phenyl]methyl]-4-hydroxy-3H-1,3-thiazol-2-one
CID 54538354
[2-[[4-[(ethoxycarbonylamino)methyl]phenoxy]methyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl] acetate
CID 139881947
3-[1-[4-[(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)methyl]phenoxy]propan-2-yl]-5-(phenylsulfanylmethyl)-1,3-oxazolidin-2-one
CID 54045387
5-[[4-(2,3-dimethylphenoxy)phenyl]methyl]-4-hydroxy-3H-1,3-thiazol-2-one
CID 91934015
4-hydroxy-5-[(4-naphthalen-1-yloxyphenyl)methyl]-3H-1,3-thiazol-2-one
CID 91934024

Frequently Asked Questions

What is the IUPAC name of [6-acetyloxy-2-[[4-[(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)methyl]phenoxy]methyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-4-yl] benzoate?
The IUPAC name of [6-acetyloxy-2-[[4-[(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)methyl]phenoxy]methyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-4-yl] benzoate (CID 54260265) is [6-acetyloxy-2-[[4-[(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)methyl]phenoxy]methyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-4-yl] benzoate.
What is the SMILES notation for [6-acetyloxy-2-[[4-[(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)methyl]phenoxy]methyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-4-yl] benzoate?
The canonical SMILES for [6-acetyloxy-2-[[4-[(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)methyl]phenoxy]methyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-4-yl] benzoate is CC(=O)Oc1c(C)c(C)c2c(c1C)C(OC(=O)c1ccccc1)CC(C)(COc1ccc(Cc3sc(=O)[nH]c3O)cc1)O2.
What is the InChIKey of [6-acetyloxy-2-[[4-[(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)methyl]phenoxy]methyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-4-yl] benzoate?
The InChIKey is RCZVDSBFHKDUCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33NO8S/c1-18-19(2)29-27(20(3)28(18)40-21(4)35)25(41-31(37)23-9-7-6-8-10-23)16-33(5,42-29)17-39-24-13-11-22(12-14-24)15-26-30(36)34-32(38)43-26/h6-14,25,36H,15-17H2,1-5H3,(H,34,38).
What are the key properties of [6-acetyloxy-2-[[4-[(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)methyl]phenoxy]methyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-4-yl] benzoate?
[6-acetyloxy-2-[[4-[(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)methyl]phenoxy]methyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-4-yl] benzoate has a molecular weight of 603.69 g/mol, XLogP of 6.10, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [6-acetyloxy-2-[[4-[(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)methyl]phenoxy]methyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-4-yl] benzoate is sourced from PubChem (CID 54260265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).