2-[(2S,3S,4S,5R,6R)-3,7-dihydroxy-5-[(4-methoxyphenyl)methoxy]-4,6-dimethylheptan-2-yl]-6-ethyl-3,5-dimethylpyran-4-one

C26H38O6 — CID 11453642

IUPAC2-[(2S,3S,4S,5R,6R)-3,7-dihydroxy-5-[(4-methoxyphenyl)methoxy]-4,6-dimethylheptan-2-yl]-6-ethyl-3,5-dimethylpyran-4-one
SMILESCCc1oc([C@@H](C)[C@@H](O)[C@H](C)[C@H](OCc2ccc(OC)cc2)[C@H](C)CO)c(C)c(=O)c1C
InChIInChI=1S/C26H38O6/c1-8-22-16(3)23(28)18(5)26(32-22)19(6)24(29)17(4)25(15(2)13-27)31-14-20-9-11-21(30-7)12-10-20/h9-12,15,17,19,24-25,27,29H,8,13-14H2,1-7H3/t15-,17+,19+,24+,25-/m1/s1
InChIKeyADYOZBRVLOVQFZ-WYXGAPDESA-N
MW446.58 g/mol
LogP4.14
Rot. Bonds11

About 2-[(2S,3S,4S,5R,6R)-3,7-dihydroxy-5-[(4-methoxyphenyl)methoxy]-4,6-dimethylheptan-2-yl]-6-ethyl-3,5-dimethylpyran-4-one

2-[(2S,3S,4S,5R,6R)-3,7-dihydroxy-5-[(4-methoxyphenyl)methoxy]-4,6-dimethylheptan-2-yl]-6-ethyl-3,5-dimethylpyran-4-one (PubChem CID 11453642) has the molecular formula C26H38O6 and a molecular weight of 446.58 g/mol. Its IUPAC name is 2-[(2S,3S,4S,5R,6R)-3,7-dihydroxy-5-[(4-methoxyphenyl)methoxy]-4,6-dimethylheptan-2-yl]-6-ethyl-3,5-dimethylpyran-4-one.

Molecular Properties

Compound Name2-[(2S,3S,4S,5R,6R)-3,7-dihydroxy-5-[(4-methoxyphenyl)methoxy]-4,6-dimethylheptan-2-yl]-6-ethyl-3,5-dimethylpyran-4-one
PubChem CID11453642
Molecular FormulaC26H38O6
Molecular Weight446.58 g/mol
Exact Mass446.27
IUPAC Name2-[(2S,3S,4S,5R,6R)-3,7-dihydroxy-5-[(4-methoxyphenyl)methoxy]-4,6-dimethylheptan-2-yl]-6-ethyl-3,5-dimethylpyran-4-one
SMILESCCc1oc([C@@H](C)[C@@H](O)[C@H](C)[C@H](OCc2ccc(OC)cc2)[C@H](C)CO)c(C)c(=O)c1C
InChIInChI=1S/C26H38O6/c1-8-22-16(3)23(28)18(5)26(32-22)19(6)24(29)17(4)25(15(2)13-27)31-14-20-9-11-21(30-7)12-10-20/h9-12,15,17,19,24-25,27,29H,8,13-14H2,1-7H3/t15-,17+,19+,24+,25-/m1/s1
InChIKeyADYOZBRVLOVQFZ-WYXGAPDESA-N
XLogP4.14
TPSA89.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.58
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[(2S,3S,4S,5R,6R)-3,7-dihydroxy-5-[(4-methoxyphenyl)methoxy]-4,6-dimethylheptan-2-yl]-6-ethyl-3,5-dimethylpyran-4-one with MolForge

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Related Compounds

(2R,3S,4R)-4-(6-ethyl-3,5-dimethyl-4-oxopyran-2-yl)-2-methyl-3-phenylmethoxypentanal
CID 11013724
(2R,3S,4S)-3-[(4-methoxyphenyl)methoxy]-2,4-dimethylhept-5-yn-1-ol
CID 102590404
(2R,3S,4R)-7,7-dimethoxy-3-[(4-methoxyphenyl)methoxy]-2,4-dimethylheptan-1-ol
CID 11667279
(2S,3S,4S)-2,3-bis[(4-methoxyphenyl)methoxy]pentane-1,4-diol
CID 121460426
ethyl (2R,3S,4S,5S,6S)-2,3-dihydroxy-5-[(4-methoxyphenyl)methoxy]-4,6-dimethyl-7-phenylmethoxyheptanoate
CID 10906647
2-[(E,2R,3R,4R,5S,8S)-3,5-dihydroxy-8-[6-[(2R,3R)-3-hydroxypentan-2-yl]-3,5-dimethyl-4-oxopyran-2-yl]-4,6-dimethylnon-6-en-2-yl]-6-ethyl-3,5-dimethylpyran-4-one
CID 163090432
(2S)-2-[(4-methoxyphenyl)methoxy]propan-1-ol
CID 14373639
2-[(4-methoxyphenyl)methoxy]butan-1-ol
CID 146450943
(2S,3R,4S)-3-(methoxymethoxy)-5-[(4-methoxyphenyl)methoxy]-2-methylpentane-1,4-diol
CID 11695341
(2S)-3-[(4-methoxyphenyl)methoxy]-2-methyl-3-phenylpropan-1-ol
CID 154717250
(3R,4S)-6-[(4-methoxyphenyl)methoxy]-2,3,4-trimethylhexane-1,5-diol
CID 90293150
(2S)-3-[(4-methoxyphenyl)methoxy]-2-methyl-5-trimethylsilylpent-4-yn-1-ol
CID 166591836

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,3S,4S,5R,6R)-3,7-dihydroxy-5-[(4-methoxyphenyl)methoxy]-4,6-dimethylheptan-2-yl]-6-ethyl-3,5-dimethylpyran-4-one?
The IUPAC name of 2-[(2S,3S,4S,5R,6R)-3,7-dihydroxy-5-[(4-methoxyphenyl)methoxy]-4,6-dimethylheptan-2-yl]-6-ethyl-3,5-dimethylpyran-4-one (CID 11453642) is 2-[(2S,3S,4S,5R,6R)-3,7-dihydroxy-5-[(4-methoxyphenyl)methoxy]-4,6-dimethylheptan-2-yl]-6-ethyl-3,5-dimethylpyran-4-one.
What is the SMILES notation for 2-[(2S,3S,4S,5R,6R)-3,7-dihydroxy-5-[(4-methoxyphenyl)methoxy]-4,6-dimethylheptan-2-yl]-6-ethyl-3,5-dimethylpyran-4-one?
The canonical SMILES for 2-[(2S,3S,4S,5R,6R)-3,7-dihydroxy-5-[(4-methoxyphenyl)methoxy]-4,6-dimethylheptan-2-yl]-6-ethyl-3,5-dimethylpyran-4-one is CCc1oc([C@@H](C)[C@@H](O)[C@H](C)[C@H](OCc2ccc(OC)cc2)[C@H](C)CO)c(C)c(=O)c1C.
What is the InChIKey of 2-[(2S,3S,4S,5R,6R)-3,7-dihydroxy-5-[(4-methoxyphenyl)methoxy]-4,6-dimethylheptan-2-yl]-6-ethyl-3,5-dimethylpyran-4-one?
The InChIKey is ADYOZBRVLOVQFZ-WYXGAPDESA-N. The full InChI is InChI=1S/C26H38O6/c1-8-22-16(3)23(28)18(5)26(32-22)19(6)24(29)17(4)25(15(2)13-27)31-14-20-9-11-21(30-7)12-10-20/h9-12,15,17,19,24-25,27,29H,8,13-14H2,1-7H3/t15-,17+,19+,24+,25-/m1/s1.
What are the key properties of 2-[(2S,3S,4S,5R,6R)-3,7-dihydroxy-5-[(4-methoxyphenyl)methoxy]-4,6-dimethylheptan-2-yl]-6-ethyl-3,5-dimethylpyran-4-one?
2-[(2S,3S,4S,5R,6R)-3,7-dihydroxy-5-[(4-methoxyphenyl)methoxy]-4,6-dimethylheptan-2-yl]-6-ethyl-3,5-dimethylpyran-4-one has a molecular weight of 446.58 g/mol, XLogP of 4.14, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,3S,4S,5R,6R)-3,7-dihydroxy-5-[(4-methoxyphenyl)methoxy]-4,6-dimethylheptan-2-yl]-6-ethyl-3,5-dimethylpyran-4-one is sourced from PubChem (CID 11453642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).