7-hydroxy-3-[4-[(2R)-2-hydroxyhexadecoxy]phenyl]-8-[(2S)-2-hydroxy-3-methylbut-3-enyl]-5-methoxy-6-(3-methylbut-2-enyl)chromen-4-one

C42H60O7 — CID 163048610

IUPAC7-hydroxy-3-[4-[(2R)-2-hydroxyhexadecoxy]phenyl]-8-[(2S)-2-hydroxy-3-methylbut-3-enyl]-5-methoxy-6-(3-methylbut-2-enyl)chromen-4-one
SMILESC=C(C)[C@@H](O)Cc1c(O)c(CC=C(C)C)c(OC)c2c(=O)c(-c3ccc(OC[C@H](O)CCCCCCCCCCCCCC)cc3)coc12
InChIInChI=1S/C42H60O7/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-32(43)27-48-33-23-21-31(22-24-33)36-28-49-42-35(26-37(44)30(4)5)39(45)34(25-20-29(2)3)41(47-6)38(42)40(36)46/h20-24,28,32,37,43-45H,4,7-19,25-27H2,1-3,5-6H3/t32-,37+/m1/s1
InChIKeySKVXEGCXQJRVHS-JJQXXVEZSA-N
MW676.94 g/mol
LogP9.99
Rot. Bonds23

About 7-hydroxy-3-[4-[(2R)-2-hydroxyhexadecoxy]phenyl]-8-[(2S)-2-hydroxy-3-methylbut-3-enyl]-5-methoxy-6-(3-methylbut-2-enyl)chromen-4-one

7-hydroxy-3-[4-[(2R)-2-hydroxyhexadecoxy]phenyl]-8-[(2S)-2-hydroxy-3-methylbut-3-enyl]-5-methoxy-6-(3-methylbut-2-enyl)chromen-4-one (PubChem CID 163048610) has the molecular formula C42H60O7 and a molecular weight of 676.94 g/mol. Its IUPAC name is 7-hydroxy-3-[4-[(2R)-2-hydroxyhexadecoxy]phenyl]-8-[(2S)-2-hydroxy-3-methylbut-3-enyl]-5-methoxy-6-(3-methylbut-2-enyl)chromen-4-one.

Molecular Properties

Compound Name7-hydroxy-3-[4-[(2R)-2-hydroxyhexadecoxy]phenyl]-8-[(2S)-2-hydroxy-3-methylbut-3-enyl]-5-methoxy-6-(3-methylbut-2-enyl)chromen-4-one
PubChem CID163048610
Molecular FormulaC42H60O7
Molecular Weight676.94 g/mol
Exact Mass676.43
IUPAC Name7-hydroxy-3-[4-[(2R)-2-hydroxyhexadecoxy]phenyl]-8-[(2S)-2-hydroxy-3-methylbut-3-enyl]-5-methoxy-6-(3-methylbut-2-enyl)chromen-4-one
SMILESC=C(C)[C@@H](O)Cc1c(O)c(CC=C(C)C)c(OC)c2c(=O)c(-c3ccc(OC[C@H](O)CCCCCCCCCCCCCC)cc3)coc12
InChIInChI=1S/C42H60O7/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-32(43)27-48-33-23-21-31(22-24-33)36-28-49-42-35(26-37(44)30(4)5)39(45)34(25-20-29(2)3)41(47-6)38(42)40(36)46/h20-24,28,32,37,43-45H,4,7-19,25-27H2,1-3,5-6H3/t32-,37+/m1/s1
InChIKeySKVXEGCXQJRVHS-JJQXXVEZSA-N
XLogP9.99
TPSA109.36 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds23
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500676.94
LogP ≤ 59.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

6-(2-hydroxy-3-methylbut-3-enyl)-3-(4-hydroxyphenyl)-5-methoxy-8,8-dimethylpyrano[2,3-h]chromen-4-one
CID 46854087
5,7-dihydroxy-3-(4-hydroxy-3-methoxyphenyl)-6,8-bis(3-methylbut-2-enyl)chromen-4-one
CID 15719494
[4-[7-acetyloxy-5-methoxy-8-(3-methylbut-2-enyl)-4-oxochromen-3-yl]phenyl] acetate
CID 634865
1-(4-methoxyphenoxy)tetradecan-2-ol
CID 59993706
(2R)-4-hydroxy-2-(2-hydroxypropan-2-yl)-6-(4-methoxyphenyl)-9-(3-methylbut-2-enyl)-2,3-dihydrofuro[3,2-g]chromen-5-one
CID 162876300
7,8-dihydroxy-3-(4-methoxyphenyl)-6-(3-methylbut-2-enyl)chromen-4-one
CID 16733845
5,7-dihydroxy-3-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]-6,8-bis(3-methylbut-2-enyl)chromen-4-one
CID 25224570
5,7-dihydroxy-6-methoxy-3-(4-methoxyphenyl)-8-(methylaminomethyl)chromen-4-one
CID 90823287
2-(2,4-dihydroxyphenyl)-5,7-dihydroxy-8-(2-hydroxy-3-methylbut-3-enyl)-3,6-bis(3-methylbut-2-enyl)chromen-4-one
CID 15478905
5,7-dihydroxy-3-methoxy-6,8-bis(3-methylbut-2-enyl)chromen-4-one
CID 141445639
1-[4-[4,6-bis(4-methoxyphenyl)-1,3,5-triazin-2-yl]phenoxy]hexan-2-ol
CID 19362455
5,7-dihydroxy-3-(3-hydroxy-4-methoxyphenyl)-8-(4-hydroxy-3-methylbut-2-enyl)chromen-4-one
CID 162895992

Frequently Asked Questions

What is the IUPAC name of 7-hydroxy-3-[4-[(2R)-2-hydroxyhexadecoxy]phenyl]-8-[(2S)-2-hydroxy-3-methylbut-3-enyl]-5-methoxy-6-(3-methylbut-2-enyl)chromen-4-one?
The IUPAC name of 7-hydroxy-3-[4-[(2R)-2-hydroxyhexadecoxy]phenyl]-8-[(2S)-2-hydroxy-3-methylbut-3-enyl]-5-methoxy-6-(3-methylbut-2-enyl)chromen-4-one (CID 163048610) is 7-hydroxy-3-[4-[(2R)-2-hydroxyhexadecoxy]phenyl]-8-[(2S)-2-hydroxy-3-methylbut-3-enyl]-5-methoxy-6-(3-methylbut-2-enyl)chromen-4-one.
What is the SMILES notation for 7-hydroxy-3-[4-[(2R)-2-hydroxyhexadecoxy]phenyl]-8-[(2S)-2-hydroxy-3-methylbut-3-enyl]-5-methoxy-6-(3-methylbut-2-enyl)chromen-4-one?
The canonical SMILES for 7-hydroxy-3-[4-[(2R)-2-hydroxyhexadecoxy]phenyl]-8-[(2S)-2-hydroxy-3-methylbut-3-enyl]-5-methoxy-6-(3-methylbut-2-enyl)chromen-4-one is C=C(C)[C@@H](O)Cc1c(O)c(CC=C(C)C)c(OC)c2c(=O)c(-c3ccc(OC[C@H](O)CCCCCCCCCCCCCC)cc3)coc12.
What is the InChIKey of 7-hydroxy-3-[4-[(2R)-2-hydroxyhexadecoxy]phenyl]-8-[(2S)-2-hydroxy-3-methylbut-3-enyl]-5-methoxy-6-(3-methylbut-2-enyl)chromen-4-one?
The InChIKey is SKVXEGCXQJRVHS-JJQXXVEZSA-N. The full InChI is InChI=1S/C42H60O7/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-32(43)27-48-33-23-21-31(22-24-33)36-28-49-42-35(26-37(44)30(4)5)39(45)34(25-20-29(2)3)41(47-6)38(42)40(36)46/h20-24,28,32,37,43-45H,4,7-19,25-27H2,1-3,5-6H3/t32-,37+/m1/s1.
What are the key properties of 7-hydroxy-3-[4-[(2R)-2-hydroxyhexadecoxy]phenyl]-8-[(2S)-2-hydroxy-3-methylbut-3-enyl]-5-methoxy-6-(3-methylbut-2-enyl)chromen-4-one?
7-hydroxy-3-[4-[(2R)-2-hydroxyhexadecoxy]phenyl]-8-[(2S)-2-hydroxy-3-methylbut-3-enyl]-5-methoxy-6-(3-methylbut-2-enyl)chromen-4-one has a molecular weight of 676.94 g/mol, XLogP of 9.99, 23 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-hydroxy-3-[4-[(2R)-2-hydroxyhexadecoxy]phenyl]-8-[(2S)-2-hydroxy-3-methylbut-3-enyl]-5-methoxy-6-(3-methylbut-2-enyl)chromen-4-one is sourced from PubChem (CID 163048610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).