ethyl (3R,5R,6R)-3,5-dihydroxy-4,4,6-trimethyl-7-phenylmethoxyheptanoate

C19H30O5 — CID 25178199

IUPACethyl (3R,5R,6R)-3,5-dihydroxy-4,4,6-trimethyl-7-phenylmethoxyheptanoate
SMILESCCOC(=O)C[C@@H](O)C(C)(C)[C@H](O)[C@H](C)COCc1ccccc1
InChIInChI=1S/C19H30O5/c1-5-24-17(21)11-16(20)19(3,4)18(22)14(2)12-23-13-15-9-7-6-8-10-15/h6-10,14,16,18,20,22H,5,11-13H2,1-4H3/t14-,16-,18-/m1/s1
InChIKeyHPEMDCMQASVYBU-QGPMSJSTSA-N
MW338.44 g/mol
LogP2.54
Rot. Bonds10

About ethyl (3R,5R,6R)-3,5-dihydroxy-4,4,6-trimethyl-7-phenylmethoxyheptanoate

ethyl (3R,5R,6R)-3,5-dihydroxy-4,4,6-trimethyl-7-phenylmethoxyheptanoate (PubChem CID 25178199) has the molecular formula C19H30O5 and a molecular weight of 338.44 g/mol. Its IUPAC name is ethyl (3R,5R,6R)-3,5-dihydroxy-4,4,6-trimethyl-7-phenylmethoxyheptanoate.

Molecular Properties

Compound Nameethyl (3R,5R,6R)-3,5-dihydroxy-4,4,6-trimethyl-7-phenylmethoxyheptanoate
PubChem CID25178199
Molecular FormulaC19H30O5
Molecular Weight338.44 g/mol
Exact Mass338.21
IUPAC Nameethyl (3R,5R,6R)-3,5-dihydroxy-4,4,6-trimethyl-7-phenylmethoxyheptanoate
SMILESCCOC(=O)C[C@@H](O)C(C)(C)[C@H](O)[C@H](C)COCc1ccccc1
InChIInChI=1S/C19H30O5/c1-5-24-17(21)11-16(20)19(3,4)18(22)14(2)12-23-13-15-9-7-6-8-10-15/h6-10,14,16,18,20,22H,5,11-13H2,1-4H3/t14-,16-,18-/m1/s1
InChIKeyHPEMDCMQASVYBU-QGPMSJSTSA-N
XLogP2.54
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.44
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl (5R,6R)-5-hydroxy-4,4,6-trimethyl-3-methylidene-7-phenylmethoxyheptanoate
CID 25181135
ethyl (3R,5R)-3,5-dihydroxy-6-phenylmethoxyhexanoate
CID 102254897
ethyl (E,4R,5R,6S)-5-hydroxy-4,6-dimethyl-7-phenylmethoxyhept-2-enoate
CID 10614616
3-amino-3-methyl-1-phenylmethoxybutan-2-ol
CID 67509552
benzyl (3R)-3-hydroxy-4,4-dimethylpentanoate
CID 11207095
ethyl 4-benzylsulfanyl-3-hydroxy-4-methylpentanoate
CID 10684320
ethyl (E,4S,5S,6R)-5-hydroxy-2,4,6-trimethyl-7-phenylmethoxyhept-2-enoate
CID 11099256
ethyl (E,4S,5S,6S,7R,8R)-5,7-dihydroxy-4,6,8-trimethyl-9-phenylmethoxynon-2-enoate
CID 11132255
ethyl (Z,4R)-4-methyl-5-phenylmethoxypent-2-enoate
CID 11253675
ethyl 3-[[(2R)-1-phenylmethoxypropan-2-yl]amino]propanoate
CID 175699812
methyl (3S,4S)-3-hydroxy-2,4-dimethyl-5-phenylmethoxy-2-phenylselanylpentanoate
CID 12069716
2,3-dimethyl-4-phenylmethoxybutanoic acid
CID 85340536

Frequently Asked Questions

What is the IUPAC name of ethyl (3R,5R,6R)-3,5-dihydroxy-4,4,6-trimethyl-7-phenylmethoxyheptanoate?
The IUPAC name of ethyl (3R,5R,6R)-3,5-dihydroxy-4,4,6-trimethyl-7-phenylmethoxyheptanoate (CID 25178199) is ethyl (3R,5R,6R)-3,5-dihydroxy-4,4,6-trimethyl-7-phenylmethoxyheptanoate.
What is the SMILES notation for ethyl (3R,5R,6R)-3,5-dihydroxy-4,4,6-trimethyl-7-phenylmethoxyheptanoate?
The canonical SMILES for ethyl (3R,5R,6R)-3,5-dihydroxy-4,4,6-trimethyl-7-phenylmethoxyheptanoate is CCOC(=O)C[C@@H](O)C(C)(C)[C@H](O)[C@H](C)COCc1ccccc1.
What is the InChIKey of ethyl (3R,5R,6R)-3,5-dihydroxy-4,4,6-trimethyl-7-phenylmethoxyheptanoate?
The InChIKey is HPEMDCMQASVYBU-QGPMSJSTSA-N. The full InChI is InChI=1S/C19H30O5/c1-5-24-17(21)11-16(20)19(3,4)18(22)14(2)12-23-13-15-9-7-6-8-10-15/h6-10,14,16,18,20,22H,5,11-13H2,1-4H3/t14-,16-,18-/m1/s1.
What are the key properties of ethyl (3R,5R,6R)-3,5-dihydroxy-4,4,6-trimethyl-7-phenylmethoxyheptanoate?
ethyl (3R,5R,6R)-3,5-dihydroxy-4,4,6-trimethyl-7-phenylmethoxyheptanoate has a molecular weight of 338.44 g/mol, XLogP of 2.54, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R,5R,6R)-3,5-dihydroxy-4,4,6-trimethyl-7-phenylmethoxyheptanoate is sourced from PubChem (CID 25178199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).