(3R,4S,5R,7S)-3,4-dihydroxy-7-[(4-methoxyphenyl)methoxy]-5-methyloctan-2-one

C17H26O5 — CID 10924950

IUPAC(3R,4S,5R,7S)-3,4-dihydroxy-7-[(4-methoxyphenyl)methoxy]-5-methyloctan-2-one
SMILESCOc1ccc(CO[C@@H](C)C[C@@H](C)[C@H](O)[C@@H](O)C(C)=O)cc1
InChIInChI=1S/C17H26O5/c1-11(16(19)17(20)13(3)18)9-12(2)22-10-14-5-7-15(21-4)8-6-14/h5-8,11-12,16-17,19-20H,9-10H2,1-4H3/t11-,12+,16+,17+/m1/s1
InChIKeyCUVAIMLSNVAMTR-YIFBXAAPSA-N
MW310.39 g/mol
LogP1.94
Rot. Bonds9

About (3R,4S,5R,7S)-3,4-dihydroxy-7-[(4-methoxyphenyl)methoxy]-5-methyloctan-2-one

(3R,4S,5R,7S)-3,4-dihydroxy-7-[(4-methoxyphenyl)methoxy]-5-methyloctan-2-one (PubChem CID 10924950) has the molecular formula C17H26O5 and a molecular weight of 310.39 g/mol. Its IUPAC name is (3R,4S,5R,7S)-3,4-dihydroxy-7-[(4-methoxyphenyl)methoxy]-5-methyloctan-2-one.

Molecular Properties

Compound Name(3R,4S,5R,7S)-3,4-dihydroxy-7-[(4-methoxyphenyl)methoxy]-5-methyloctan-2-one
PubChem CID10924950
Molecular FormulaC17H26O5
Molecular Weight310.39 g/mol
Exact Mass310.18
IUPAC Name(3R,4S,5R,7S)-3,4-dihydroxy-7-[(4-methoxyphenyl)methoxy]-5-methyloctan-2-one
SMILESCOc1ccc(CO[C@@H](C)C[C@@H](C)[C@H](O)[C@@H](O)C(C)=O)cc1
InChIInChI=1S/C17H26O5/c1-11(16(19)17(20)13(3)18)9-12(2)22-10-14-5-7-15(21-4)8-6-14/h5-8,11-12,16-17,19-20H,9-10H2,1-4H3/t11-,12+,16+,17+/m1/s1
InChIKeyCUVAIMLSNVAMTR-YIFBXAAPSA-N
XLogP1.94
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.39
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (3R,4S,5R,7S)-3,4-dihydroxy-7-[(4-methoxyphenyl)methoxy]-5-methyloctan-2-one with MolForge

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Related Compounds

(2S)-2-[(4-methoxyphenyl)methoxy]propan-1-ol
CID 14373639
methyl (3R)-3-[(4-methoxyphenyl)methoxy]butanoate
CID 10799944
(3S,4S,5R,7S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-7-[(4-methoxyphenyl)methoxy]-5-methyloctan-2-ol
CID 71469752
(2R,5S)-5-[(4-methoxyphenyl)methoxy]hexane-1,2-diol
CID 24938597
propan-2-yl (2S)-2-[(4-methoxyphenyl)methoxy]propanoate
CID 141491206
(4R,6R,7R)-4-hydroxy-6-[(4-methoxyphenyl)methoxy]-7-phenylmethoxyoctan-2-one
CID 139249750
(3S)-3-[(2S)-2-[(4-methoxyphenyl)methoxy]propyl]-2,2-dimethyloxirane
CID 102348878
[(2R,3R)-3-[(2R)-2-[(4-methoxyphenyl)methoxy]propyl]oxiran-2-yl]methanol
CID 24756271
1-(1-bromoethoxymethyl)-4-methoxybenzene
CID 56989997
(2R)-2-[(4-methoxyphenyl)methoxy]propanal
CID 11138009
ethyl (2R,3S,4S,5S,6S)-2,3-dihydroxy-5-[(4-methoxyphenyl)methoxy]-4,6-dimethyl-7-phenylmethoxyheptanoate
CID 10906647
(3S)-2,3-dimethyl-5-phenylmethoxyhexanoic acid
CID 175615592

Frequently Asked Questions

What is the IUPAC name of (3R,4S,5R,7S)-3,4-dihydroxy-7-[(4-methoxyphenyl)methoxy]-5-methyloctan-2-one?
The IUPAC name of (3R,4S,5R,7S)-3,4-dihydroxy-7-[(4-methoxyphenyl)methoxy]-5-methyloctan-2-one (CID 10924950) is (3R,4S,5R,7S)-3,4-dihydroxy-7-[(4-methoxyphenyl)methoxy]-5-methyloctan-2-one.
What is the SMILES notation for (3R,4S,5R,7S)-3,4-dihydroxy-7-[(4-methoxyphenyl)methoxy]-5-methyloctan-2-one?
The canonical SMILES for (3R,4S,5R,7S)-3,4-dihydroxy-7-[(4-methoxyphenyl)methoxy]-5-methyloctan-2-one is COc1ccc(CO[C@@H](C)C[C@@H](C)[C@H](O)[C@@H](O)C(C)=O)cc1.
What is the InChIKey of (3R,4S,5R,7S)-3,4-dihydroxy-7-[(4-methoxyphenyl)methoxy]-5-methyloctan-2-one?
The InChIKey is CUVAIMLSNVAMTR-YIFBXAAPSA-N. The full InChI is InChI=1S/C17H26O5/c1-11(16(19)17(20)13(3)18)9-12(2)22-10-14-5-7-15(21-4)8-6-14/h5-8,11-12,16-17,19-20H,9-10H2,1-4H3/t11-,12+,16+,17+/m1/s1.
What are the key properties of (3R,4S,5R,7S)-3,4-dihydroxy-7-[(4-methoxyphenyl)methoxy]-5-methyloctan-2-one?
(3R,4S,5R,7S)-3,4-dihydroxy-7-[(4-methoxyphenyl)methoxy]-5-methyloctan-2-one has a molecular weight of 310.39 g/mol, XLogP of 1.94, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,5R,7S)-3,4-dihydroxy-7-[(4-methoxyphenyl)methoxy]-5-methyloctan-2-one is sourced from PubChem (CID 10924950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).