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

C31H45NO7 — CID 166723667

IUPAC7-[6-(aminomethyl)-2-hydroxy-6-methyloctoxy]-3-[4-(3,4-dihydroxyhexoxy)phenyl]-4a,8a-dihydrochromen-2-one
SMILESCCC(O)C(O)CCOc1ccc(C2=CC3C=CC(OCC(O)CCCC(C)(CC)CN)=CC3OC2=O)cc1
InChIInChI=1S/C31H45NO7/c1-4-27(34)28(35)14-16-37-24-11-8-21(9-12-24)26-17-22-10-13-25(18-29(22)39-30(26)36)38-19-23(33)7-6-15-31(3,5-2)20-32/h8-13,17-18,22-23,27-29,33-35H,4-7,14-16,19-20,32H2,1-3H3
InChIKeyHOCYGQUNNAGOBW-UHFFFAOYSA-N
MW543.70 g/mol
LogP3.89
Rot. Bonds16

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

7-[6-(aminomethyl)-2-hydroxy-6-methyloctoxy]-3-[4-(3,4-dihydroxyhexoxy)phenyl]-4a,8a-dihydrochromen-2-one (PubChem CID 166723667) has the molecular formula C31H45NO7 and a molecular weight of 543.70 g/mol. Its IUPAC name is 7-[6-(aminomethyl)-2-hydroxy-6-methyloctoxy]-3-[4-(3,4-dihydroxyhexoxy)phenyl]-4a,8a-dihydrochromen-2-one.

Molecular Properties

Compound Name7-[6-(aminomethyl)-2-hydroxy-6-methyloctoxy]-3-[4-(3,4-dihydroxyhexoxy)phenyl]-4a,8a-dihydrochromen-2-one
PubChem CID166723667
Molecular FormulaC31H45NO7
Molecular Weight543.70 g/mol
Exact Mass543.32
IUPAC Name7-[6-(aminomethyl)-2-hydroxy-6-methyloctoxy]-3-[4-(3,4-dihydroxyhexoxy)phenyl]-4a,8a-dihydrochromen-2-one
SMILESCCC(O)C(O)CCOc1ccc(C2=CC3C=CC(OCC(O)CCCC(C)(CC)CN)=CC3OC2=O)cc1
InChIInChI=1S/C31H45NO7/c1-4-27(34)28(35)14-16-37-24-11-8-21(9-12-24)26-17-22-10-13-25(18-29(22)39-30(26)36)38-19-23(33)7-6-15-31(3,5-2)20-32/h8-13,17-18,22-23,27-29,33-35H,4-7,14-16,19-20,32H2,1-3H3
InChIKeyHOCYGQUNNAGOBW-UHFFFAOYSA-N
XLogP3.89
TPSA131.47 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.70
LogP ≤ 53.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 7-[6-(aminomethyl)-2-hydroxy-6-methyloctoxy]-3-[4-(3,4-dihydroxyhexoxy)phenyl]-4a,8a-dihydrochromen-2-one?
The IUPAC name of 7-[6-(aminomethyl)-2-hydroxy-6-methyloctoxy]-3-[4-(3,4-dihydroxyhexoxy)phenyl]-4a,8a-dihydrochromen-2-one (CID 166723667) is 7-[6-(aminomethyl)-2-hydroxy-6-methyloctoxy]-3-[4-(3,4-dihydroxyhexoxy)phenyl]-4a,8a-dihydrochromen-2-one.
What is the SMILES notation for 7-[6-(aminomethyl)-2-hydroxy-6-methyloctoxy]-3-[4-(3,4-dihydroxyhexoxy)phenyl]-4a,8a-dihydrochromen-2-one?
The canonical SMILES for 7-[6-(aminomethyl)-2-hydroxy-6-methyloctoxy]-3-[4-(3,4-dihydroxyhexoxy)phenyl]-4a,8a-dihydrochromen-2-one is CCC(O)C(O)CCOc1ccc(C2=CC3C=CC(OCC(O)CCCC(C)(CC)CN)=CC3OC2=O)cc1.
What is the InChIKey of 7-[6-(aminomethyl)-2-hydroxy-6-methyloctoxy]-3-[4-(3,4-dihydroxyhexoxy)phenyl]-4a,8a-dihydrochromen-2-one?
The InChIKey is HOCYGQUNNAGOBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H45NO7/c1-4-27(34)28(35)14-16-37-24-11-8-21(9-12-24)26-17-22-10-13-25(18-29(22)39-30(26)36)38-19-23(33)7-6-15-31(3,5-2)20-32/h8-13,17-18,22-23,27-29,33-35H,4-7,14-16,19-20,32H2,1-3H3.
What are the key properties of 7-[6-(aminomethyl)-2-hydroxy-6-methyloctoxy]-3-[4-(3,4-dihydroxyhexoxy)phenyl]-4a,8a-dihydrochromen-2-one?
7-[6-(aminomethyl)-2-hydroxy-6-methyloctoxy]-3-[4-(3,4-dihydroxyhexoxy)phenyl]-4a,8a-dihydrochromen-2-one has a molecular weight of 543.70 g/mol, XLogP of 3.89, 16 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[6-(aminomethyl)-2-hydroxy-6-methyloctoxy]-3-[4-(3,4-dihydroxyhexoxy)phenyl]-4a,8a-dihydrochromen-2-one is sourced from PubChem (CID 166723667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).