[(3R,5R)-5-(methoxymethoxy)-1-phenylmethoxyhept-6-en-3-yl] acetate

C18H26O5 — CID 50915848

IUPAC[(3R,5R)-5-(methoxymethoxy)-1-phenylmethoxyhept-6-en-3-yl] acetate
SMILESC=C[C@@H](C[C@@H](CCOCc1ccccc1)OC(C)=O)OCOC
InChIInChI=1S/C18H26O5/c1-4-17(22-14-20-3)12-18(23-15(2)19)10-11-21-13-16-8-6-5-7-9-16/h4-9,17-18H,1,10-14H2,2-3H3/t17-,18+/m0/s1
InChIKeyOCWWVFIBNZIMEK-ZWKOTPCHSA-N
MW322.40 g/mol
LogP3.09
Rot. Bonds12

About [(3R,5R)-5-(methoxymethoxy)-1-phenylmethoxyhept-6-en-3-yl] acetate

[(3R,5R)-5-(methoxymethoxy)-1-phenylmethoxyhept-6-en-3-yl] acetate (PubChem CID 50915848) has the molecular formula C18H26O5 and a molecular weight of 322.40 g/mol. Its IUPAC name is [(3R,5R)-5-(methoxymethoxy)-1-phenylmethoxyhept-6-en-3-yl] acetate.

Molecular Properties

Compound Name[(3R,5R)-5-(methoxymethoxy)-1-phenylmethoxyhept-6-en-3-yl] acetate
PubChem CID50915848
Molecular FormulaC18H26O5
Molecular Weight322.40 g/mol
Exact Mass322.18
IUPAC Name[(3R,5R)-5-(methoxymethoxy)-1-phenylmethoxyhept-6-en-3-yl] acetate
SMILESC=C[C@@H](C[C@@H](CCOCc1ccccc1)OC(C)=O)OCOC
InChIInChI=1S/C18H26O5/c1-4-17(22-14-20-3)12-18(23-15(2)19)10-11-21-13-16-8-6-5-7-9-16/h4-9,17-18H,1,10-14H2,2-3H3/t17-,18+/m0/s1
InChIKeyOCWWVFIBNZIMEK-ZWKOTPCHSA-N
XLogP3.09
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.40
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

[(3S,4R)-4-methyl-1-phenylmethoxyhex-5-en-3-yl] acetate
CID 15942144
(4R)-4-(2-phenylmethoxyethyl)hex-5-en-2-one
CID 134968478
(2S,3S)-2-(methoxymethoxy)-3-methyl-5-phenylmethoxypentanal
CID 11780450
(1R,2S,3R,5S)-1,5-bis(methoxymethoxy)-1-phenyl-7-phenylmethoxyheptane-2,3-diol
CID 25146672
3-(2-phenylmethoxyethyl)hept-6-en-2-one
CID 102459142
4-methyl-6-phenylmethoxyhex-1-en-3-one
CID 175450256
acetic acid;phenylmethoxymethylbenzene
CID 175214238
[(3S,5R)-3-[(4S,6S,8S)-6-methoxy-8-[(4-methoxyphenyl)methoxy]-4-methylundec-1-en-2-yl]oxy-5-(phenylmethoxymethoxy)hept-6-enoxy]-tri(propan-2-yl)silane
CID 24905875
[(2R)-1-bromo-3-phenylmethoxypropan-2-yl] acetate
CID 118705262
oct-1-en-3-yloxymethoxymethylbenzene
CID 561879
[(2R,3R,4R,5S,6S)-6-acetyloxy-1,3,4,5-tetrakis(phenylmethoxy)oct-7-en-2-yl] acetate
CID 24857975
[(2R,3R)-4-hydroxy-1,3-bis(phenylmethoxy)hex-5-en-2-yl] acetate
CID 101392493

Frequently Asked Questions

What is the IUPAC name of [(3R,5R)-5-(methoxymethoxy)-1-phenylmethoxyhept-6-en-3-yl] acetate?
The IUPAC name of [(3R,5R)-5-(methoxymethoxy)-1-phenylmethoxyhept-6-en-3-yl] acetate (CID 50915848) is [(3R,5R)-5-(methoxymethoxy)-1-phenylmethoxyhept-6-en-3-yl] acetate.
What is the SMILES notation for [(3R,5R)-5-(methoxymethoxy)-1-phenylmethoxyhept-6-en-3-yl] acetate?
The canonical SMILES for [(3R,5R)-5-(methoxymethoxy)-1-phenylmethoxyhept-6-en-3-yl] acetate is C=C[C@@H](C[C@@H](CCOCc1ccccc1)OC(C)=O)OCOC.
What is the InChIKey of [(3R,5R)-5-(methoxymethoxy)-1-phenylmethoxyhept-6-en-3-yl] acetate?
The InChIKey is OCWWVFIBNZIMEK-ZWKOTPCHSA-N. The full InChI is InChI=1S/C18H26O5/c1-4-17(22-14-20-3)12-18(23-15(2)19)10-11-21-13-16-8-6-5-7-9-16/h4-9,17-18H,1,10-14H2,2-3H3/t17-,18+/m0/s1.
What are the key properties of [(3R,5R)-5-(methoxymethoxy)-1-phenylmethoxyhept-6-en-3-yl] acetate?
[(3R,5R)-5-(methoxymethoxy)-1-phenylmethoxyhept-6-en-3-yl] acetate has a molecular weight of 322.40 g/mol, XLogP of 3.09, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,5R)-5-(methoxymethoxy)-1-phenylmethoxyhept-6-en-3-yl] acetate is sourced from PubChem (CID 50915848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).