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

C20H30O4 — CID 25181135

IUPACethyl (5R,6R)-5-hydroxy-4,4,6-trimethyl-3-methylidene-7-phenylmethoxyheptanoate
SMILESC=C(CC(=O)OCC)C(C)(C)[C@H](O)[C@H](C)COCc1ccccc1
InChIInChI=1S/C20H30O4/c1-6-24-18(21)12-16(3)20(4,5)19(22)15(2)13-23-14-17-10-8-7-9-11-17/h7-11,15,19,22H,3,6,12-14H2,1-2,4-5H3/t15-,19-/m1/s1
InChIKeyRTXVGHALQZESNF-DNVCBOLYSA-N
MW334.46 g/mol
LogP3.74
Rot. Bonds10

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

ethyl (5R,6R)-5-hydroxy-4,4,6-trimethyl-3-methylidene-7-phenylmethoxyheptanoate (PubChem CID 25181135) has the molecular formula C20H30O4 and a molecular weight of 334.46 g/mol. Its IUPAC name is ethyl (5R,6R)-5-hydroxy-4,4,6-trimethyl-3-methylidene-7-phenylmethoxyheptanoate.

Molecular Properties

Compound Nameethyl (5R,6R)-5-hydroxy-4,4,6-trimethyl-3-methylidene-7-phenylmethoxyheptanoate
PubChem CID25181135
Molecular FormulaC20H30O4
Molecular Weight334.46 g/mol
Exact Mass334.21
IUPAC Nameethyl (5R,6R)-5-hydroxy-4,4,6-trimethyl-3-methylidene-7-phenylmethoxyheptanoate
SMILESC=C(CC(=O)OCC)C(C)(C)[C@H](O)[C@H](C)COCc1ccccc1
InChIInChI=1S/C20H30O4/c1-6-24-18(21)12-16(3)20(4,5)19(22)15(2)13-23-14-17-10-8-7-9-11-17/h7-11,15,19,22H,3,6,12-14H2,1-2,4-5H3/t15-,19-/m1/s1
InChIKeyRTXVGHALQZESNF-DNVCBOLYSA-N
XLogP3.74
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.46
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl (3R,5R,6R)-3,5-dihydroxy-4,4,6-trimethyl-7-phenylmethoxyheptanoate
CID 25178199
ethyl (E,4S,5S,6R)-5-hydroxy-2,4,6-trimethyl-7-phenylmethoxyhept-2-enoate
CID 11099256
ethyl (3R,5R)-3,5-dihydroxy-6-phenylmethoxyhexanoate
CID 102254897
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
(5R,6S,7S)-3,3,5,7-tetramethyl-4-methylidene-8-phenylmethoxyoctane-2,6-diol
CID 89280220
ethyl (E,4R,5R,6S)-5-hydroxy-4,6-dimethyl-7-phenylmethoxyhept-2-enoate
CID 10614616
ethyl (2S,3R,4S)-2,3-bis(methoxymethoxy)-4-methyl-5-phenylmethoxypentanoate
CID 10595340
ethyl (4S,5S,6R,7R,8S,9R,10R,11R,12R)-5,7,9,11-tetrahydroxy-2,4,6,8,10,12-hexamethyl-13-phenylmethoxytridec-2-enoate
CID 57360752
3-amino-3-methyl-1-phenylmethoxybutan-2-ol
CID 67509552
2,3-dimethyl-4-phenylmethoxybutanoic acid
CID 85340536
ethyl (5R)-5-hydroxy-3-oxo-7-phenylmethoxyheptanoate
CID 134833162

Frequently Asked Questions

What is the IUPAC name of ethyl (5R,6R)-5-hydroxy-4,4,6-trimethyl-3-methylidene-7-phenylmethoxyheptanoate?
The IUPAC name of ethyl (5R,6R)-5-hydroxy-4,4,6-trimethyl-3-methylidene-7-phenylmethoxyheptanoate (CID 25181135) is ethyl (5R,6R)-5-hydroxy-4,4,6-trimethyl-3-methylidene-7-phenylmethoxyheptanoate.
What is the SMILES notation for ethyl (5R,6R)-5-hydroxy-4,4,6-trimethyl-3-methylidene-7-phenylmethoxyheptanoate?
The canonical SMILES for ethyl (5R,6R)-5-hydroxy-4,4,6-trimethyl-3-methylidene-7-phenylmethoxyheptanoate is C=C(CC(=O)OCC)C(C)(C)[C@H](O)[C@H](C)COCc1ccccc1.
What is the InChIKey of ethyl (5R,6R)-5-hydroxy-4,4,6-trimethyl-3-methylidene-7-phenylmethoxyheptanoate?
The InChIKey is RTXVGHALQZESNF-DNVCBOLYSA-N. The full InChI is InChI=1S/C20H30O4/c1-6-24-18(21)12-16(3)20(4,5)19(22)15(2)13-23-14-17-10-8-7-9-11-17/h7-11,15,19,22H,3,6,12-14H2,1-2,4-5H3/t15-,19-/m1/s1.
What are the key properties of ethyl (5R,6R)-5-hydroxy-4,4,6-trimethyl-3-methylidene-7-phenylmethoxyheptanoate?
ethyl (5R,6R)-5-hydroxy-4,4,6-trimethyl-3-methylidene-7-phenylmethoxyheptanoate has a molecular weight of 334.46 g/mol, XLogP of 3.74, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (5R,6R)-5-hydroxy-4,4,6-trimethyl-3-methylidene-7-phenylmethoxyheptanoate is sourced from PubChem (CID 25181135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).