methyl (3S,6R)-3-hydroxy-7-[(4-methoxyphenyl)methoxy]-6-methylheptanoate

C17H26O5 — CID 10063989

IUPACmethyl (3S,6R)-3-hydroxy-7-[(4-methoxyphenyl)methoxy]-6-methylheptanoate
SMILESCOC(=O)C[C@@H](O)CC[C@@H](C)COCc1ccc(OC)cc1
InChIInChI=1S/C17H26O5/c1-13(4-7-15(18)10-17(19)21-3)11-22-12-14-5-8-16(20-2)9-6-14/h5-6,8-9,13,15,18H,4,7,10-12H2,1-3H3/t13-,15+/m1/s1
InChIKeyFPDBQEFDMFPNAY-HIFRSBDPSA-N
MW310.39 g/mol
LogP2.55
Rot. Bonds10

About methyl (3S,6R)-3-hydroxy-7-[(4-methoxyphenyl)methoxy]-6-methylheptanoate

methyl (3S,6R)-3-hydroxy-7-[(4-methoxyphenyl)methoxy]-6-methylheptanoate (PubChem CID 10063989) has the molecular formula C17H26O5 and a molecular weight of 310.39 g/mol. Its IUPAC name is methyl (3S,6R)-3-hydroxy-7-[(4-methoxyphenyl)methoxy]-6-methylheptanoate.

Molecular Properties

Compound Namemethyl (3S,6R)-3-hydroxy-7-[(4-methoxyphenyl)methoxy]-6-methylheptanoate
PubChem CID10063989
Molecular FormulaC17H26O5
Molecular Weight310.39 g/mol
Exact Mass310.18
IUPAC Namemethyl (3S,6R)-3-hydroxy-7-[(4-methoxyphenyl)methoxy]-6-methylheptanoate
SMILESCOC(=O)C[C@@H](O)CC[C@@H](C)COCc1ccc(OC)cc1
InChIInChI=1S/C17H26O5/c1-13(4-7-15(18)10-17(19)21-3)11-22-12-14-5-8-16(20-2)9-6-14/h5-6,8-9,13,15,18H,4,7,10-12H2,1-3H3/t13-,15+/m1/s1
InChIKeyFPDBQEFDMFPNAY-HIFRSBDPSA-N
XLogP2.55
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.39
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl (3R,4R)-3-hydroxy-5-[(4-methoxyphenyl)methoxy]-4-methylpentanoate
CID 11278776
(5S,6S)-5-hydroxy-7-[(4-methoxyphenyl)methoxy]-2,6-dimethylheptan-3-one
CID 101412601
methyl (3R)-3-[(4-methoxyphenyl)methoxy]butanoate
CID 10799944
1-(2,4-dimethylpent-4-enoxymethyl)-4-methoxybenzene
CID 78130053
1,4-bis[(4-methoxyphenyl)methoxy]butan-2-ol
CID 14814213
4-[(4-methoxyphenyl)methoxy]butane-1,3-diol
CID 44629983
(3S,5R)-6-[(4-methoxyphenyl)methoxy]-3,5-dimethylhexan-1-ol
CID 11219333
methyl (3R,4S,6S)-3,4,6-trimethyl-7-phenylmethoxyheptanoate
CID 11415120
(2R,3S,4S)-3-hydroxy-N-methoxy-5-[(4-methoxyphenyl)methoxy]-N,2,4-trimethylpentanamide
CID 11141931
1-[(4-methoxyphenyl)methoxy]-2-methylpentan-3-one
CID 58822506
(2R,4S)-7-[(4-methoxyphenyl)methoxy]-2,4,6-trimethylheptan-1-ol
CID 71079760
methyl 3-(4-methoxyphenoxy)butanoate
CID 43536008

Frequently Asked Questions

What is the IUPAC name of methyl (3S,6R)-3-hydroxy-7-[(4-methoxyphenyl)methoxy]-6-methylheptanoate?
The IUPAC name of methyl (3S,6R)-3-hydroxy-7-[(4-methoxyphenyl)methoxy]-6-methylheptanoate (CID 10063989) is methyl (3S,6R)-3-hydroxy-7-[(4-methoxyphenyl)methoxy]-6-methylheptanoate.
What is the SMILES notation for methyl (3S,6R)-3-hydroxy-7-[(4-methoxyphenyl)methoxy]-6-methylheptanoate?
The canonical SMILES for methyl (3S,6R)-3-hydroxy-7-[(4-methoxyphenyl)methoxy]-6-methylheptanoate is COC(=O)C[C@@H](O)CC[C@@H](C)COCc1ccc(OC)cc1.
What is the InChIKey of methyl (3S,6R)-3-hydroxy-7-[(4-methoxyphenyl)methoxy]-6-methylheptanoate?
The InChIKey is FPDBQEFDMFPNAY-HIFRSBDPSA-N. The full InChI is InChI=1S/C17H26O5/c1-13(4-7-15(18)10-17(19)21-3)11-22-12-14-5-8-16(20-2)9-6-14/h5-6,8-9,13,15,18H,4,7,10-12H2,1-3H3/t13-,15+/m1/s1.
What are the key properties of methyl (3S,6R)-3-hydroxy-7-[(4-methoxyphenyl)methoxy]-6-methylheptanoate?
methyl (3S,6R)-3-hydroxy-7-[(4-methoxyphenyl)methoxy]-6-methylheptanoate has a molecular weight of 310.39 g/mol, XLogP of 2.55, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S,6R)-3-hydroxy-7-[(4-methoxyphenyl)methoxy]-6-methylheptanoate is sourced from PubChem (CID 10063989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).