[2-methoxy-5-[(5,6,7-trimethoxy-3,4-dihydro-2H-chromen-3-yl)methyl]phenyl] 5-(dithiolan-3-yl)pentanoate

C28H36O7S2 — CID 155755599

IUPAC[2-methoxy-5-[(5,6,7-trimethoxy-3,4-dihydro-2H-chromen-3-yl)methyl]phenyl] 5-(dithiolan-3-yl)pentanoate
SMILESCOc1ccc(CC2COc3cc(OC)c(OC)c(OC)c3C2)cc1OC(=O)CCCCC1CCSS1
InChIInChI=1S/C28H36O7S2/c1-30-22-10-9-18(15-24(22)35-26(29)8-6-5-7-20-11-12-36-37-20)13-19-14-21-23(34-17-19)16-25(31-2)28(33-4)27(21)32-3/h9-10,15-16,19-20H,5-8,11-14,17H2,1-4H3
InChIKeyKLYHMWZTHPKKJC-UHFFFAOYSA-N
MW548.72 g/mol
LogP6.13
Rot. Bonds12

About [2-methoxy-5-[(5,6,7-trimethoxy-3,4-dihydro-2H-chromen-3-yl)methyl]phenyl] 5-(dithiolan-3-yl)pentanoate

[2-methoxy-5-[(5,6,7-trimethoxy-3,4-dihydro-2H-chromen-3-yl)methyl]phenyl] 5-(dithiolan-3-yl)pentanoate (PubChem CID 155755599) has the molecular formula C28H36O7S2 and a molecular weight of 548.72 g/mol. Its IUPAC name is [2-methoxy-5-[(5,6,7-trimethoxy-3,4-dihydro-2H-chromen-3-yl)methyl]phenyl] 5-(dithiolan-3-yl)pentanoate.

Molecular Properties

Compound Name[2-methoxy-5-[(5,6,7-trimethoxy-3,4-dihydro-2H-chromen-3-yl)methyl]phenyl] 5-(dithiolan-3-yl)pentanoate
PubChem CID155755599
Molecular FormulaC28H36O7S2
Molecular Weight548.72 g/mol
Exact Mass548.19
IUPAC Name[2-methoxy-5-[(5,6,7-trimethoxy-3,4-dihydro-2H-chromen-3-yl)methyl]phenyl] 5-(dithiolan-3-yl)pentanoate
SMILESCOc1ccc(CC2COc3cc(OC)c(OC)c(OC)c3C2)cc1OC(=O)CCCCC1CCSS1
InChIInChI=1S/C28H36O7S2/c1-30-22-10-9-18(15-24(22)35-26(29)8-6-5-7-20-11-12-36-37-20)13-19-14-21-23(34-17-19)16-25(31-2)28(33-4)27(21)32-3/h9-10,15-16,19-20H,5-8,11-14,17H2,1-4H3
InChIKeyKLYHMWZTHPKKJC-UHFFFAOYSA-N
XLogP6.13
TPSA72.45 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.72
LogP ≤ 56.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

2-methoxy-5-[[(3R)-5,6,7-trimethoxy-3,4-dihydro-2H-chromen-3-yl]methyl]phenol
CID 155755652
2-[butyl-[2-methoxy-5-[(5,6,7-trimethoxy-3,4-dihydro-2H-chromen-3-yl)methyl]phenoxy]carbonylamino]acetic acid
CID 175884760
N-[(3,4-dimethoxyphenyl)methyl]-5-(dithiolan-3-yl)pentanamide
CID 51219100
(2-carbamoylphenyl) 5-(dithiolan-3-yl)pentanoate
CID 59487804
(2,3,4,5,6-pentafluorophenyl) 5-[(3R)-dithiolan-3-yl]pentanoate
CID 59617501
5-[(5,7-dimethoxy-3,4-dihydro-2H-chromen-3-yl)methyl]-2-methoxyphenol
CID 155755624
[(2R)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 5-[(3S)-dithiolan-3-yl]pentanoate
CID 7963109
[4-[[(3R,4R)-4-[(3,4-dimethoxyphenyl)methyl]oxolan-3-yl]methyl]-2-methoxyphenyl] butanoate
CID 71712571
2-[2-[2-(6-methoxynaphthalen-2-yl)acetyl]oxyethoxy]ethyl 5-(dithiolan-3-yl)pentanoate
CID 89122659
methyl 5-(2,4-difluorophenyl)-2-[5-[(3S)-dithiolan-3-yl]pentanoyloxy]benzoate
CID 59487840
2-(2,2-dimethyl-1,3-benzodioxol-5-yl)ethyl 5-(dithiolan-3-yl)pentanoate
CID 51031225
1-[(2,4-dimethoxyphenyl)methyl-(4-hydroxy-3-methylbutan-2-yl)carbamoyl]oxyethyl 5-(dithiolan-3-yl)pentanoate
CID 76789745

Frequently Asked Questions

What is the IUPAC name of [2-methoxy-5-[(5,6,7-trimethoxy-3,4-dihydro-2H-chromen-3-yl)methyl]phenyl] 5-(dithiolan-3-yl)pentanoate?
The IUPAC name of [2-methoxy-5-[(5,6,7-trimethoxy-3,4-dihydro-2H-chromen-3-yl)methyl]phenyl] 5-(dithiolan-3-yl)pentanoate (CID 155755599) is [2-methoxy-5-[(5,6,7-trimethoxy-3,4-dihydro-2H-chromen-3-yl)methyl]phenyl] 5-(dithiolan-3-yl)pentanoate.
What is the SMILES notation for [2-methoxy-5-[(5,6,7-trimethoxy-3,4-dihydro-2H-chromen-3-yl)methyl]phenyl] 5-(dithiolan-3-yl)pentanoate?
The canonical SMILES for [2-methoxy-5-[(5,6,7-trimethoxy-3,4-dihydro-2H-chromen-3-yl)methyl]phenyl] 5-(dithiolan-3-yl)pentanoate is COc1ccc(CC2COc3cc(OC)c(OC)c(OC)c3C2)cc1OC(=O)CCCCC1CCSS1.
What is the InChIKey of [2-methoxy-5-[(5,6,7-trimethoxy-3,4-dihydro-2H-chromen-3-yl)methyl]phenyl] 5-(dithiolan-3-yl)pentanoate?
The InChIKey is KLYHMWZTHPKKJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36O7S2/c1-30-22-10-9-18(15-24(22)35-26(29)8-6-5-7-20-11-12-36-37-20)13-19-14-21-23(34-17-19)16-25(31-2)28(33-4)27(21)32-3/h9-10,15-16,19-20H,5-8,11-14,17H2,1-4H3.
What are the key properties of [2-methoxy-5-[(5,6,7-trimethoxy-3,4-dihydro-2H-chromen-3-yl)methyl]phenyl] 5-(dithiolan-3-yl)pentanoate?
[2-methoxy-5-[(5,6,7-trimethoxy-3,4-dihydro-2H-chromen-3-yl)methyl]phenyl] 5-(dithiolan-3-yl)pentanoate has a molecular weight of 548.72 g/mol, XLogP of 6.13, 12 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methoxy-5-[(5,6,7-trimethoxy-3,4-dihydro-2H-chromen-3-yl)methyl]phenyl] 5-(dithiolan-3-yl)pentanoate is sourced from PubChem (CID 155755599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).