butyl 2-[(2R,6S)-6-(phenylmethoxymethyl)oxan-2-yl]acetate

C19H28O4 — CID 102144353

IUPACbutyl 2-[(2R,6S)-6-(phenylmethoxymethyl)oxan-2-yl]acetate
SMILESCCCCOC(=O)C[C@H]1CCC[C@@H](COCc2ccccc2)O1
InChIInChI=1S/C19H28O4/c1-2-3-12-22-19(20)13-17-10-7-11-18(23-17)15-21-14-16-8-5-4-6-9-16/h4-6,8-9,17-18H,2-3,7,10-15H2,1H3/t17-,18+/m1/s1
InChIKeyVGRNWGYIYXXOBC-MSOLQXFVSA-N
MW320.43 g/mol
LogP3.87
Rot. Bonds9

About butyl 2-[(2R,6S)-6-(phenylmethoxymethyl)oxan-2-yl]acetate

butyl 2-[(2R,6S)-6-(phenylmethoxymethyl)oxan-2-yl]acetate (PubChem CID 102144353) has the molecular formula C19H28O4 and a molecular weight of 320.43 g/mol. Its IUPAC name is butyl 2-[(2R,6S)-6-(phenylmethoxymethyl)oxan-2-yl]acetate.

Molecular Properties

Compound Namebutyl 2-[(2R,6S)-6-(phenylmethoxymethyl)oxan-2-yl]acetate
PubChem CID102144353
Molecular FormulaC19H28O4
Molecular Weight320.43 g/mol
Exact Mass320.20
IUPAC Namebutyl 2-[(2R,6S)-6-(phenylmethoxymethyl)oxan-2-yl]acetate
SMILESCCCCOC(=O)C[C@H]1CCC[C@@H](COCc2ccccc2)O1
InChIInChI=1S/C19H28O4/c1-2-3-12-22-19(20)13-17-10-7-11-18(23-17)15-21-14-16-8-5-4-6-9-16/h4-6,8-9,17-18H,2-3,7,10-15H2,1H3/t17-,18+/m1/s1
InChIKeyVGRNWGYIYXXOBC-MSOLQXFVSA-N
XLogP3.87
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.43
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[5-(phenylmethoxymethyl)oxolan-2-yl]acetate
CID 72501445
(6S)-2-ethyl-6-(phenylmethoxymethyl)oxane
CID 139257658
butyl 2-methyl-6-(phenylmethoxymethyl)morpholine-4-carboxylate
CID 118024658
[(2S,5S)-5-(2-phenylmethoxyethoxymethyl)oxolan-2-yl]methyl acetate
CID 125485988
2-[[5-(phenylmethoxymethyl)oxolan-2-yl]methoxy]-N,N-dipropylacetamide
CID 12888743
acetic acid;butoxymethylbenzene
CID 139463153
tetradecyl 2-[(2S,5R)-5-[(4-methoxyphenoxy)methyl]-5-(phenylmethoxymethyl)oxolan-2-yl]acetate
CID 10817094
(1R)-1-[(2R,5R)-5-(phenylmethoxymethyl)oxolan-2-yl]undecan-1-ol
CID 11545059
benzyl propanoate;butyl propanoate
CID 19966788
(2S,6S)-2-(phenylmethoxymethyl)-6-prop-2-enyloxane
CID 11622905
2-O-benzyl 3-O-butyl (2S,3R)-oxirane-2,3-dicarboxylate
CID 11161750
2-phenylmethoxy-6-(phenylmethoxymethyl)oxane
CID 74402872

Frequently Asked Questions

What is the IUPAC name of butyl 2-[(2R,6S)-6-(phenylmethoxymethyl)oxan-2-yl]acetate?
The IUPAC name of butyl 2-[(2R,6S)-6-(phenylmethoxymethyl)oxan-2-yl]acetate (CID 102144353) is butyl 2-[(2R,6S)-6-(phenylmethoxymethyl)oxan-2-yl]acetate.
What is the SMILES notation for butyl 2-[(2R,6S)-6-(phenylmethoxymethyl)oxan-2-yl]acetate?
The canonical SMILES for butyl 2-[(2R,6S)-6-(phenylmethoxymethyl)oxan-2-yl]acetate is CCCCOC(=O)C[C@H]1CCC[C@@H](COCc2ccccc2)O1.
What is the InChIKey of butyl 2-[(2R,6S)-6-(phenylmethoxymethyl)oxan-2-yl]acetate?
The InChIKey is VGRNWGYIYXXOBC-MSOLQXFVSA-N. The full InChI is InChI=1S/C19H28O4/c1-2-3-12-22-19(20)13-17-10-7-11-18(23-17)15-21-14-16-8-5-4-6-9-16/h4-6,8-9,17-18H,2-3,7,10-15H2,1H3/t17-,18+/m1/s1.
What are the key properties of butyl 2-[(2R,6S)-6-(phenylmethoxymethyl)oxan-2-yl]acetate?
butyl 2-[(2R,6S)-6-(phenylmethoxymethyl)oxan-2-yl]acetate has a molecular weight of 320.43 g/mol, XLogP of 3.87, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-[(2R,6S)-6-(phenylmethoxymethyl)oxan-2-yl]acetate is sourced from PubChem (CID 102144353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).