[3,4-dihydroxy-6-[[3-[4-(2-hydroxyethoxy)phenyl]-2-oxo-4a,8a-dihydrochromen-7-yl]oxy]hexyl] 2-methylprop-2-enoate;[3,4-dihydroxy-6-[[3-[4-(2-hydroxyethoxy)phenyl]-2-oxo-4a,8a-dihydrochromen-7-yl]oxy]hexyl] prop-2-enoate

C53H62O18 — CID 157237098

IUPAC[3,4-dihydroxy-6-[[3-[4-(2-hydroxyethoxy)phenyl]-2-oxo-4a,8a-dihydrochromen-7-yl]oxy]hexyl] 2-methylprop-2-enoate;[3,4-dihydroxy-6-[[3-[4-(2-hydroxyethoxy)phenyl]-2-oxo-4a,8a-dihydrochromen-7-yl]oxy]hexyl] prop-2-enoate
SMILESC=C(C)C(=O)OCCC(O)C(O)CCOC1=CC2OC(=O)C(c3ccc(OCCO)cc3)=CC2C=C1.C=CC(=O)OCCC(O)C(O)CCOC1=CC2OC(=O)C(c3ccc(OCCO)cc3)=CC2C=C1
InChIInChI=1S/C27H32O9.C26H30O9/c1-17(2)26(31)35-13-10-24(30)23(29)9-12-33-21-8-5-19-15-22(27(32)36-25(19)16-21)18-3-6-20(7-4-18)34-14-11-28;1-2-25(30)34-13-10-23(29)22(28)9-12-32-20-8-5-18-15-21(26(31)35-24(18)16-20)17-3-6-19(7-4-17)33-14-11-27/h3-8,15-16,19,23-25,28-30H,1,9-14H2,2H3;2-8,15-16,18,22-24,27-29H,1,9-14H2
InChIKeyAUTLOHNOUYULRR-UHFFFAOYSA-N
MW987.06 g/mol
LogP3.76
Rot. Bonds26

About [3,4-dihydroxy-6-[[3-[4-(2-hydroxyethoxy)phenyl]-2-oxo-4a,8a-dihydrochromen-7-yl]oxy]hexyl] 2-methylprop-2-enoate;[3,4-dihydroxy-6-[[3-[4-(2-hydroxyethoxy)phenyl]-2-oxo-4a,8a-dihydrochromen-7-yl]oxy]hexyl] prop-2-enoate

[3,4-dihydroxy-6-[[3-[4-(2-hydroxyethoxy)phenyl]-2-oxo-4a,8a-dihydrochromen-7-yl]oxy]hexyl] 2-methylprop-2-enoate;[3,4-dihydroxy-6-[[3-[4-(2-hydroxyethoxy)phenyl]-2-oxo-4a,8a-dihydrochromen-7-yl]oxy]hexyl] prop-2-enoate (PubChem CID 157237098) has the molecular formula C53H62O18 and a molecular weight of 987.06 g/mol. Its IUPAC name is [3,4-dihydroxy-6-[[3-[4-(2-hydroxyethoxy)phenyl]-2-oxo-4a,8a-dihydrochromen-7-yl]oxy]hexyl] 2-methylprop-2-enoate;[3,4-dihydroxy-6-[[3-[4-(2-hydroxyethoxy)phenyl]-2-oxo-4a,8a-dihydrochromen-7-yl]oxy]hexyl] prop-2-enoate.

Molecular Properties

Compound Name[3,4-dihydroxy-6-[[3-[4-(2-hydroxyethoxy)phenyl]-2-oxo-4a,8a-dihydrochromen-7-yl]oxy]hexyl] 2-methylprop-2-enoate;[3,4-dihydroxy-6-[[3-[4-(2-hydroxyethoxy)phenyl]-2-oxo-4a,8a-dihydrochromen-7-yl]oxy]hexyl] prop-2-enoate
PubChem CID157237098
Molecular FormulaC53H62O18
Molecular Weight987.06 g/mol
Exact Mass986.39
IUPAC Name[3,4-dihydroxy-6-[[3-[4-(2-hydroxyethoxy)phenyl]-2-oxo-4a,8a-dihydrochromen-7-yl]oxy]hexyl] 2-methylprop-2-enoate;[3,4-dihydroxy-6-[[3-[4-(2-hydroxyethoxy)phenyl]-2-oxo-4a,8a-dihydrochromen-7-yl]oxy]hexyl] prop-2-enoate
SMILESC=C(C)C(=O)OCCC(O)C(O)CCOC1=CC2OC(=O)C(c3ccc(OCCO)cc3)=CC2C=C1.C=CC(=O)OCCC(O)C(O)CCOC1=CC2OC(=O)C(c3ccc(OCCO)cc3)=CC2C=C1
InChIInChI=1S/C27H32O9.C26H30O9/c1-17(2)26(31)35-13-10-24(30)23(29)9-12-33-21-8-5-19-15-22(27(32)36-25(19)16-21)18-3-6-20(7-4-18)34-14-11-28;1-2-25(30)34-13-10-23(29)22(28)9-12-32-20-8-5-18-15-21(26(31)35-24(18)16-20)17-3-6-19(7-4-17)33-14-11-27/h3-8,15-16,19,23-25,28-30H,1,9-14H2,2H3;2-8,15-16,18,22-24,27-29H,1,9-14H2
InChIKeyAUTLOHNOUYULRR-UHFFFAOYSA-N
XLogP3.76
TPSA263.50 Ų
H-Bond Donors6
H-Bond Acceptors18
Rotatable Bonds26
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500987.06
LogP ≤ 53.76
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [3,4-dihydroxy-6-[[3-[4-(2-hydroxyethoxy)phenyl]-2-oxo-4a,8a-dihydrochromen-7-yl]oxy]hexyl] 2-methylprop-2-enoate;[3,4-dihydroxy-6-[[3-[4-(2-hydroxyethoxy)phenyl]-2-oxo-4a,8a-dihydrochromen-7-yl]oxy]hexyl] prop-2-enoate with MolForge

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Related Compounds

[3,4-dihydroxy-6-[(2-oxo-3-phenyl-4a,8a-dihydrochromen-7-yl)oxy]hexyl] 2-methylprop-2-enoate
CID 126604902
[3-[[3-[4-(3,4-dihydroxyhexoxy)phenyl]-2-oxo-4a,8a-dihydrochromen-7-yl]oxy]-2-hydroxypropyl] 2-methylprop-2-enoate
CID 126604882
[3,4-dihydroxy-6-[[3-[4-(2-hydroxyethoxy)phenyl]-2-oxo-4a,8a-dihydrochromen-7-yl]oxy]hexyl] 4-methyl-2-propan-2-ylpentanoate
CID 155064425
[3-[[3-[2-ethyl-4-(2-hydroxyethoxy)phenyl]-2-oxo-4a,8a-dihydrochromen-7-yl]oxy]-2-hydroxypropyl] 2-methylprop-2-enoate;[2-hydroxy-3-[[3-[4-(2-hydroxyethoxy)phenyl]-2-oxo-4a,8a-dihydrochromen-7-yl]oxy]propyl] prop-2-enoate
CID 158239743
[6-[(3-cyclohexa-1,5-dien-1-yl-2-oxo-4a,8a-dihydrochromen-7-yl)oxy]-3,4-dihydroxyhexyl] 2-methylprop-2-enoate
CID 145263373
[2-hydroxy-3-[[3-[4-(2-hydroxyethoxy)phenyl]-2-oxo-4a,8a-dihydrochromen-7-yl]oxy]propyl] 2-methylbutanoate
CID 155014091
7-(5,6-dihydroxy-10-methylundec-10-enoxy)-3-phenyl-4a,8a-dihydrochromen-2-one;7-(2-hydroxy-6-methylhept-6-enoxy)-3-[4-(5-hydroxypentoxy)phenyl]-4a,8a-dihydrochromen-2-one
CID 160544849
7-[6-(aminomethyl)-2-hydroxy-6-methyloctoxy]-3-[4-(3,4-dihydroxyhexoxy)phenyl]-4a,8a-dihydrochromen-2-one
CID 166723667
[2-hydroxy-3-[[3-[4-(2-hydroxyethoxy)phenyl]-2-oxo-4a,8a-dihydrochromen-7-yl]oxy]propyl] 3-methyl-4-phenyl-2-propan-2-ylbutanoate
CID 155064426
[4,5-dihydroxy-8-(2-oxo-3-phenylchromen-7-yl)oxyoctyl] prop-2-enoate;7-(2-hydroxy-6-methyl-5-oxohept-6-enoxy)-3-phenyl-4a,8a-dihydrothiochromen-2-one;7-(2-hydroxy-5-oxohept-6-enoxy)-3-phenyl-4a,8a-dihydrochromen-2-one
CID 161442116
[2-hydroxy-3-[[3-[4-(2-hydroxyethoxy)-2-(trifluoromethyl)phenyl]-2-oxo-4a,8a-dihydrochromen-7-yl]oxy]propyl] 2-tert-butyl-4,4-dimethylpentanoate
CID 145263352
2-naphthalen-2-yloxyethyl 2-methylprop-2-enoate;2-naphthalen-2-yloxyethyl prop-2-enoate
CID 139533290

Frequently Asked Questions

What is the IUPAC name of [3,4-dihydroxy-6-[[3-[4-(2-hydroxyethoxy)phenyl]-2-oxo-4a,8a-dihydrochromen-7-yl]oxy]hexyl] 2-methylprop-2-enoate;[3,4-dihydroxy-6-[[3-[4-(2-hydroxyethoxy)phenyl]-2-oxo-4a,8a-dihydrochromen-7-yl]oxy]hexyl] prop-2-enoate?
The IUPAC name of [3,4-dihydroxy-6-[[3-[4-(2-hydroxyethoxy)phenyl]-2-oxo-4a,8a-dihydrochromen-7-yl]oxy]hexyl] 2-methylprop-2-enoate;[3,4-dihydroxy-6-[[3-[4-(2-hydroxyethoxy)phenyl]-2-oxo-4a,8a-dihydrochromen-7-yl]oxy]hexyl] prop-2-enoate (CID 157237098) is [3,4-dihydroxy-6-[[3-[4-(2-hydroxyethoxy)phenyl]-2-oxo-4a,8a-dihydrochromen-7-yl]oxy]hexyl] 2-methylprop-2-enoate;[3,4-dihydroxy-6-[[3-[4-(2-hydroxyethoxy)phenyl]-2-oxo-4a,8a-dihydrochromen-7-yl]oxy]hexyl] prop-2-enoate.
What is the SMILES notation for [3,4-dihydroxy-6-[[3-[4-(2-hydroxyethoxy)phenyl]-2-oxo-4a,8a-dihydrochromen-7-yl]oxy]hexyl] 2-methylprop-2-enoate;[3,4-dihydroxy-6-[[3-[4-(2-hydroxyethoxy)phenyl]-2-oxo-4a,8a-dihydrochromen-7-yl]oxy]hexyl] prop-2-enoate?
The canonical SMILES for [3,4-dihydroxy-6-[[3-[4-(2-hydroxyethoxy)phenyl]-2-oxo-4a,8a-dihydrochromen-7-yl]oxy]hexyl] 2-methylprop-2-enoate;[3,4-dihydroxy-6-[[3-[4-(2-hydroxyethoxy)phenyl]-2-oxo-4a,8a-dihydrochromen-7-yl]oxy]hexyl] prop-2-enoate is C=C(C)C(=O)OCCC(O)C(O)CCOC1=CC2OC(=O)C(c3ccc(OCCO)cc3)=CC2C=C1.C=CC(=O)OCCC(O)C(O)CCOC1=CC2OC(=O)C(c3ccc(OCCO)cc3)=CC2C=C1.
What is the InChIKey of [3,4-dihydroxy-6-[[3-[4-(2-hydroxyethoxy)phenyl]-2-oxo-4a,8a-dihydrochromen-7-yl]oxy]hexyl] 2-methylprop-2-enoate;[3,4-dihydroxy-6-[[3-[4-(2-hydroxyethoxy)phenyl]-2-oxo-4a,8a-dihydrochromen-7-yl]oxy]hexyl] prop-2-enoate?
The InChIKey is AUTLOHNOUYULRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32O9.C26H30O9/c1-17(2)26(31)35-13-10-24(30)23(29)9-12-33-21-8-5-19-15-22(27(32)36-25(19)16-21)18-3-6-20(7-4-18)34-14-11-28;1-2-25(30)34-13-10-23(29)22(28)9-12-32-20-8-5-18-15-21(26(31)35-24(18)16-20)17-3-6-19(7-4-17)33-14-11-27/h3-8,15-16,19,23-25,28-30H,1,9-14H2,2H3;2-8,15-16,18,22-24,27-29H,1,9-14H2.
What are the key properties of [3,4-dihydroxy-6-[[3-[4-(2-hydroxyethoxy)phenyl]-2-oxo-4a,8a-dihydrochromen-7-yl]oxy]hexyl] 2-methylprop-2-enoate;[3,4-dihydroxy-6-[[3-[4-(2-hydroxyethoxy)phenyl]-2-oxo-4a,8a-dihydrochromen-7-yl]oxy]hexyl] prop-2-enoate?
[3,4-dihydroxy-6-[[3-[4-(2-hydroxyethoxy)phenyl]-2-oxo-4a,8a-dihydrochromen-7-yl]oxy]hexyl] 2-methylprop-2-enoate;[3,4-dihydroxy-6-[[3-[4-(2-hydroxyethoxy)phenyl]-2-oxo-4a,8a-dihydrochromen-7-yl]oxy]hexyl] prop-2-enoate has a molecular weight of 987.06 g/mol, XLogP of 3.76, 26 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for [3,4-dihydroxy-6-[[3-[4-(2-hydroxyethoxy)phenyl]-2-oxo-4a,8a-dihydrochromen-7-yl]oxy]hexyl] 2-methylprop-2-enoate;[3,4-dihydroxy-6-[[3-[4-(2-hydroxyethoxy)phenyl]-2-oxo-4a,8a-dihydrochromen-7-yl]oxy]hexyl] prop-2-enoate is sourced from PubChem (CID 157237098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).