3-[4-(3,4-dihydroxyhexoxy)phenyl]-7-(2-hydroxy-6-methylhept-6-enoxy)-4a,8a-dihydrochromen-2-one

C29H38O7 — CID 126604927

IUPAC3-[4-(3,4-dihydroxyhexoxy)phenyl]-7-(2-hydroxy-6-methylhept-6-enoxy)-4a,8a-dihydrochromen-2-one
SMILESC=C(C)CCCC(O)COC1=CC2OC(=O)C(c3ccc(OCCC(O)C(O)CC)cc3)=CC2C=C1
InChIInChI=1S/C29H38O7/c1-4-26(31)27(32)14-15-34-23-11-8-20(9-12-23)25-16-21-10-13-24(17-28(21)36-29(25)33)35-18-22(30)7-5-6-19(2)3/h8-13,16-17,21-22,26-28,30-32H,2,4-7,14-15,18H2,1,3H3
InChIKeyDMVXQNRHZYJXOV-UHFFFAOYSA-N
MW498.62 g/mol
LogP4.09
Rot. Bonds14

About 3-[4-(3,4-dihydroxyhexoxy)phenyl]-7-(2-hydroxy-6-methylhept-6-enoxy)-4a,8a-dihydrochromen-2-one

3-[4-(3,4-dihydroxyhexoxy)phenyl]-7-(2-hydroxy-6-methylhept-6-enoxy)-4a,8a-dihydrochromen-2-one (PubChem CID 126604927) has the molecular formula C29H38O7 and a molecular weight of 498.62 g/mol. Its IUPAC name is 3-[4-(3,4-dihydroxyhexoxy)phenyl]-7-(2-hydroxy-6-methylhept-6-enoxy)-4a,8a-dihydrochromen-2-one.

Molecular Properties

Compound Name3-[4-(3,4-dihydroxyhexoxy)phenyl]-7-(2-hydroxy-6-methylhept-6-enoxy)-4a,8a-dihydrochromen-2-one
PubChem CID126604927
Molecular FormulaC29H38O7
Molecular Weight498.62 g/mol
Exact Mass498.26
IUPAC Name3-[4-(3,4-dihydroxyhexoxy)phenyl]-7-(2-hydroxy-6-methylhept-6-enoxy)-4a,8a-dihydrochromen-2-one
SMILESC=C(C)CCCC(O)COC1=CC2OC(=O)C(c3ccc(OCCC(O)C(O)CC)cc3)=CC2C=C1
InChIInChI=1S/C29H38O7/c1-4-26(31)27(32)14-15-34-23-11-8-20(9-12-23)25-16-21-10-13-24(17-28(21)36-29(25)33)35-18-22(30)7-5-6-19(2)3/h8-13,16-17,21-22,26-28,30-32H,2,4-7,14-15,18H2,1,3H3
InChIKeyDMVXQNRHZYJXOV-UHFFFAOYSA-N
XLogP4.09
TPSA105.45 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.62
LogP ≤ 54.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[3-[[3-[4-(3,4-dihydroxyhexoxy)phenyl]-2-oxo-4a,8a-dihydrochromen-7-yl]oxy]-2-hydroxypropyl] 2-methylprop-2-enoate
CID 126604882
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] 2-methylbutanoate
CID 155014091
[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
[3,4-dihydroxy-6-[(2-oxo-3-phenyl-4a,8a-dihydrochromen-7-yl)oxy]hexyl] 2-methylprop-2-enoate
CID 126604902
[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
[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
7-(2-hydroxy-5-oxohept-6-enoxy)-3-phenyl-4a,8a-dihydrochromen-2-one
CID 126604946
[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
7-(6-tert-butyl-2-hydroxy-6,8,8-trimethyl-5-oxononoxy)-3-phenyl-4a,8a-dihydrochromen-2-one
CID 145263348
[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

Frequently Asked Questions

What is the IUPAC name of 3-[4-(3,4-dihydroxyhexoxy)phenyl]-7-(2-hydroxy-6-methylhept-6-enoxy)-4a,8a-dihydrochromen-2-one?
The IUPAC name of 3-[4-(3,4-dihydroxyhexoxy)phenyl]-7-(2-hydroxy-6-methylhept-6-enoxy)-4a,8a-dihydrochromen-2-one (CID 126604927) is 3-[4-(3,4-dihydroxyhexoxy)phenyl]-7-(2-hydroxy-6-methylhept-6-enoxy)-4a,8a-dihydrochromen-2-one.
What is the SMILES notation for 3-[4-(3,4-dihydroxyhexoxy)phenyl]-7-(2-hydroxy-6-methylhept-6-enoxy)-4a,8a-dihydrochromen-2-one?
The canonical SMILES for 3-[4-(3,4-dihydroxyhexoxy)phenyl]-7-(2-hydroxy-6-methylhept-6-enoxy)-4a,8a-dihydrochromen-2-one is C=C(C)CCCC(O)COC1=CC2OC(=O)C(c3ccc(OCCC(O)C(O)CC)cc3)=CC2C=C1.
What is the InChIKey of 3-[4-(3,4-dihydroxyhexoxy)phenyl]-7-(2-hydroxy-6-methylhept-6-enoxy)-4a,8a-dihydrochromen-2-one?
The InChIKey is DMVXQNRHZYJXOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38O7/c1-4-26(31)27(32)14-15-34-23-11-8-20(9-12-23)25-16-21-10-13-24(17-28(21)36-29(25)33)35-18-22(30)7-5-6-19(2)3/h8-13,16-17,21-22,26-28,30-32H,2,4-7,14-15,18H2,1,3H3.
What are the key properties of 3-[4-(3,4-dihydroxyhexoxy)phenyl]-7-(2-hydroxy-6-methylhept-6-enoxy)-4a,8a-dihydrochromen-2-one?
3-[4-(3,4-dihydroxyhexoxy)phenyl]-7-(2-hydroxy-6-methylhept-6-enoxy)-4a,8a-dihydrochromen-2-one has a molecular weight of 498.62 g/mol, XLogP of 4.09, 14 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(3,4-dihydroxyhexoxy)phenyl]-7-(2-hydroxy-6-methylhept-6-enoxy)-4a,8a-dihydrochromen-2-one is sourced from PubChem (CID 126604927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).