1-(3,4-dimethoxyphenyl)-2-[2-methoxy-4-[(4S,5R)-5-(2-methoxyphenoxy)-2,2-dimethyl-1,3-dioxan-4-yl]phenoxy]ethanol

C30H36O9 — CID 53242826

IUPAC1-(3,4-dimethoxyphenyl)-2-[2-methoxy-4-[(4S,5R)-5-(2-methoxyphenoxy)-2,2-dimethyl-1,3-dioxan-4-yl]phenoxy]ethanol
SMILESCOc1ccc(C(O)COc2ccc([C@@H]3OC(C)(C)OC[C@H]3Oc3ccccc3OC)cc2OC)cc1OC
InChIInChI=1S/C30H36O9/c1-30(2)37-18-28(38-25-10-8-7-9-22(25)32-3)29(39-30)20-12-14-24(27(16-20)35-6)36-17-21(31)19-11-13-23(33-4)26(15-19)34-5/h7-16,21,28-29,31H,17-18H2,1-6H3/t21?,28-,29+/m1/s1
InChIKeyDHNRZCIIWLMQDF-YOZFVKLBSA-N
MW540.61 g/mol
LogP5.11
Rot. Bonds11

About 1-(3,4-dimethoxyphenyl)-2-[2-methoxy-4-[(4S,5R)-5-(2-methoxyphenoxy)-2,2-dimethyl-1,3-dioxan-4-yl]phenoxy]ethanol

1-(3,4-dimethoxyphenyl)-2-[2-methoxy-4-[(4S,5R)-5-(2-methoxyphenoxy)-2,2-dimethyl-1,3-dioxan-4-yl]phenoxy]ethanol (PubChem CID 53242826) has the molecular formula C30H36O9 and a molecular weight of 540.61 g/mol. Its IUPAC name is 1-(3,4-dimethoxyphenyl)-2-[2-methoxy-4-[(4S,5R)-5-(2-methoxyphenoxy)-2,2-dimethyl-1,3-dioxan-4-yl]phenoxy]ethanol.

Molecular Properties

Compound Name1-(3,4-dimethoxyphenyl)-2-[2-methoxy-4-[(4S,5R)-5-(2-methoxyphenoxy)-2,2-dimethyl-1,3-dioxan-4-yl]phenoxy]ethanol
PubChem CID53242826
Molecular FormulaC30H36O9
Molecular Weight540.61 g/mol
Exact Mass540.24
IUPAC Name1-(3,4-dimethoxyphenyl)-2-[2-methoxy-4-[(4S,5R)-5-(2-methoxyphenoxy)-2,2-dimethyl-1,3-dioxan-4-yl]phenoxy]ethanol
SMILESCOc1ccc(C(O)COc2ccc([C@@H]3OC(C)(C)OC[C@H]3Oc3ccccc3OC)cc2OC)cc1OC
InChIInChI=1S/C30H36O9/c1-30(2)37-18-28(38-25-10-8-7-9-22(25)32-3)29(39-30)20-12-14-24(27(16-20)35-6)36-17-21(31)19-11-13-23(33-4)26(15-19)34-5/h7-16,21,28-29,31H,17-18H2,1-6H3/t21?,28-,29+/m1/s1
InChIKeyDHNRZCIIWLMQDF-YOZFVKLBSA-N
XLogP5.11
TPSA94.07 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.61
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

(1S,2R)-2-[4-(1,3-dihydroxypropyl)-2-methoxyphenoxy]-1-[3-methoxy-4-[[(4S,5R)-4-(3-methoxy-4-phenylmethoxyphenyl)-2,2-dimethyl-1,3-dioxan-5-yl]oxy]phenyl]propane-1,3-diol
CID 11802974
methyl (2R,3S)-2-[4-[1,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-2-methoxyphenoxy]-3-hydroxy-3-[3-methoxy-4-[[(4S,5R)-4-[3-methoxy-4-[[(4S,5R)-4-(3-methoxy-4-phenylmethoxyphenyl)-2,2-dimethyl-1,3-dioxan-5-yl]oxy]phenyl]-2,2-dimethyl-1,3-dioxan-5-yl]oxy]phenyl]propanoate
CID 10748879
methyl (2S,3R)-2-[4-[1,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-2-methoxyphenoxy]-3-hydroxy-3-[3-methoxy-4-[[(4S,5R)-4-(3-methoxy-4-phenylmethoxyphenyl)-2,2-dimethyl-1,3-dioxan-5-yl]oxy]phenyl]propanoate
CID 10724629
(4R)-4-(2-methoxyphenoxy)-2,2-dimethyl-1,3-dioxolane
CID 18645650
1-(3,4-dichlorophenyl)-2-[4-[(1R,3S)-3-[4-[2-(3,4-dichlorophenyl)-2-hydroxyethoxy]-3-methoxyphenyl]cyclopentyl]-2-methoxyphenoxy]ethanol
CID 71488819
1-(3,4-dimethoxyphenyl)-2-(oxolan-3-yloxy)ethanol
CID 63558688
[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl] acetate
CID 174288850
1-[3-methoxy-4-(2-methylpropoxy)phenyl]propan-1-ol
CID 83952575
(1R)-1-(3,4-dimethoxyphenyl)propan-1-ol
CID 873110
2-(2-methoxyphenoxy)-1-[3-(trifluoromethyl)phenyl]ethanol
CID 117242621
1-(3,4-dimethoxyphenyl)-2-[4-methyl-2-(trifluoromethoxy)phenoxy]ethanol
CID 123389695
2-[4-[(cyclopentylamino)methyl]-2-methoxyphenoxy]-1-phenylethanol
CID 2991831

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethoxyphenyl)-2-[2-methoxy-4-[(4S,5R)-5-(2-methoxyphenoxy)-2,2-dimethyl-1,3-dioxan-4-yl]phenoxy]ethanol?
The IUPAC name of 1-(3,4-dimethoxyphenyl)-2-[2-methoxy-4-[(4S,5R)-5-(2-methoxyphenoxy)-2,2-dimethyl-1,3-dioxan-4-yl]phenoxy]ethanol (CID 53242826) is 1-(3,4-dimethoxyphenyl)-2-[2-methoxy-4-[(4S,5R)-5-(2-methoxyphenoxy)-2,2-dimethyl-1,3-dioxan-4-yl]phenoxy]ethanol.
What is the SMILES notation for 1-(3,4-dimethoxyphenyl)-2-[2-methoxy-4-[(4S,5R)-5-(2-methoxyphenoxy)-2,2-dimethyl-1,3-dioxan-4-yl]phenoxy]ethanol?
The canonical SMILES for 1-(3,4-dimethoxyphenyl)-2-[2-methoxy-4-[(4S,5R)-5-(2-methoxyphenoxy)-2,2-dimethyl-1,3-dioxan-4-yl]phenoxy]ethanol is COc1ccc(C(O)COc2ccc([C@@H]3OC(C)(C)OC[C@H]3Oc3ccccc3OC)cc2OC)cc1OC.
What is the InChIKey of 1-(3,4-dimethoxyphenyl)-2-[2-methoxy-4-[(4S,5R)-5-(2-methoxyphenoxy)-2,2-dimethyl-1,3-dioxan-4-yl]phenoxy]ethanol?
The InChIKey is DHNRZCIIWLMQDF-YOZFVKLBSA-N. The full InChI is InChI=1S/C30H36O9/c1-30(2)37-18-28(38-25-10-8-7-9-22(25)32-3)29(39-30)20-12-14-24(27(16-20)35-6)36-17-21(31)19-11-13-23(33-4)26(15-19)34-5/h7-16,21,28-29,31H,17-18H2,1-6H3/t21?,28-,29+/m1/s1.
What are the key properties of 1-(3,4-dimethoxyphenyl)-2-[2-methoxy-4-[(4S,5R)-5-(2-methoxyphenoxy)-2,2-dimethyl-1,3-dioxan-4-yl]phenoxy]ethanol?
1-(3,4-dimethoxyphenyl)-2-[2-methoxy-4-[(4S,5R)-5-(2-methoxyphenoxy)-2,2-dimethyl-1,3-dioxan-4-yl]phenoxy]ethanol has a molecular weight of 540.61 g/mol, XLogP of 5.11, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethoxyphenyl)-2-[2-methoxy-4-[(4S,5R)-5-(2-methoxyphenoxy)-2,2-dimethyl-1,3-dioxan-4-yl]phenoxy]ethanol is sourced from PubChem (CID 53242826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).