(1S,2S,4R,5R)-3-[(4-methoxyphenyl)methoxy]-2,4-dimethyl-8-oxabicyclo[3.2.1]oct-6-ene

C17H22O3 — CID 44596491

IUPAC(1S,2S,4R,5R)-3-[(4-methoxyphenyl)methoxy]-2,4-dimethyl-8-oxabicyclo[3.2.1]oct-6-ene
SMILESCOc1ccc(COC2[C@@H](C)[C@H]3C=C[C@H](O3)[C@H]2C)cc1
InChIInChI=1S/C17H22O3/c1-11-15-8-9-16(20-15)12(2)17(11)19-10-13-4-6-14(18-3)7-5-13/h4-9,11-12,15-17H,10H2,1-3H3/t11-,12+,15+,16-,17?
InChIKeyZGNVMBWNBQEJGO-PZRRSQMKSA-N
MW274.36 g/mol
LogP3.19
Rot. Bonds4

About (1S,2S,4R,5R)-3-[(4-methoxyphenyl)methoxy]-2,4-dimethyl-8-oxabicyclo[3.2.1]oct-6-ene

(1S,2S,4R,5R)-3-[(4-methoxyphenyl)methoxy]-2,4-dimethyl-8-oxabicyclo[3.2.1]oct-6-ene (PubChem CID 44596491) has the molecular formula C17H22O3 and a molecular weight of 274.36 g/mol. Its IUPAC name is (1S,2S,4R,5R)-3-[(4-methoxyphenyl)methoxy]-2,4-dimethyl-8-oxabicyclo[3.2.1]oct-6-ene.

Molecular Properties

Compound Name(1S,2S,4R,5R)-3-[(4-methoxyphenyl)methoxy]-2,4-dimethyl-8-oxabicyclo[3.2.1]oct-6-ene
PubChem CID44596491
Molecular FormulaC17H22O3
Molecular Weight274.36 g/mol
Exact Mass274.16
IUPAC Name(1S,2S,4R,5R)-3-[(4-methoxyphenyl)methoxy]-2,4-dimethyl-8-oxabicyclo[3.2.1]oct-6-ene
SMILESCOc1ccc(COC2[C@@H](C)[C@H]3C=C[C@H](O3)[C@H]2C)cc1
InChIInChI=1S/C17H22O3/c1-11-15-8-9-16(20-15)12(2)17(11)19-10-13-4-6-14(18-3)7-5-13/h4-9,11-12,15-17H,10H2,1-3H3/t11-,12+,15+,16-,17?
InChIKeyZGNVMBWNBQEJGO-PZRRSQMKSA-N
XLogP3.19
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[[(1S,2S,3S,4R,5S,6R)-2,5-bis[(4-methoxyphenyl)methoxy]-3,4,6-tris(phenylmethoxy)cyclohexyl]oxymethyl]-4-methoxybenzene
CID 11764294
(4S,5S,6R)-5-[(4-methoxyphenyl)methoxy]-6-methyloxane-2,4-diol
CID 122398669
(1S,2R,4S,5S)-6-[(4-methoxyphenyl)methoxy]cyclohexane-1,2,3,4,5-pentol
CID 91096427
8,9-bis[(4-methoxyphenyl)methoxy]-2,4,10-trioxatricyclo[3.3.1.13,7]decan-6-ol
CID 11842161
(2S,3R,4R)-3,4-bis[(4-methoxyphenyl)methoxy]-2-[(4-methoxyphenyl)methoxymethyl]-5-methyloxolane
CID 59994424
(3R,4R,5S,6S)-4-[(4-methoxyphenyl)methoxy]-6-methyl-3,5-bis(phenylmethoxy)oxan-2-ol
CID 11762365
(2S,3S)-2-(methoxymethoxy)-3-[(4-methoxyphenyl)methoxy]oxirane
CID 100966838
(3aS,5S,6R,6aS)-6-[(4-methoxyphenyl)methoxy]-2,2,5-trimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
CID 11580196
(2R,3R,4S,6S)-6-(iodomethyl)-2-methoxy-4-[(4-methoxyphenyl)methoxy]-3-methyloxane
CID 10835153
(2R,3R,4S,5S,6S)-5-[(4-methoxyphenyl)methoxy]-6-methyl-2,4-bis(phenylmethoxy)oxan-3-ol
CID 102237778
(2R,3R,4S,5R)-5-(hydroxymethyl)-3-methoxy-4-[(4-methoxyphenyl)methoxy]oxolan-2-ol
CID 171122948
(1R,2S,4R,5S)-3-chloro-2,4-bis(phenylmethoxy)-8-oxabicyclo[3.2.1]oct-6-ene
CID 102431638

Frequently Asked Questions

What is the IUPAC name of (1S,2S,4R,5R)-3-[(4-methoxyphenyl)methoxy]-2,4-dimethyl-8-oxabicyclo[3.2.1]oct-6-ene?
The IUPAC name of (1S,2S,4R,5R)-3-[(4-methoxyphenyl)methoxy]-2,4-dimethyl-8-oxabicyclo[3.2.1]oct-6-ene (CID 44596491) is (1S,2S,4R,5R)-3-[(4-methoxyphenyl)methoxy]-2,4-dimethyl-8-oxabicyclo[3.2.1]oct-6-ene.
What is the SMILES notation for (1S,2S,4R,5R)-3-[(4-methoxyphenyl)methoxy]-2,4-dimethyl-8-oxabicyclo[3.2.1]oct-6-ene?
The canonical SMILES for (1S,2S,4R,5R)-3-[(4-methoxyphenyl)methoxy]-2,4-dimethyl-8-oxabicyclo[3.2.1]oct-6-ene is COc1ccc(COC2[C@@H](C)[C@H]3C=C[C@H](O3)[C@H]2C)cc1.
What is the InChIKey of (1S,2S,4R,5R)-3-[(4-methoxyphenyl)methoxy]-2,4-dimethyl-8-oxabicyclo[3.2.1]oct-6-ene?
The InChIKey is ZGNVMBWNBQEJGO-PZRRSQMKSA-N. The full InChI is InChI=1S/C17H22O3/c1-11-15-8-9-16(20-15)12(2)17(11)19-10-13-4-6-14(18-3)7-5-13/h4-9,11-12,15-17H,10H2,1-3H3/t11-,12+,15+,16-,17?.
What are the key properties of (1S,2S,4R,5R)-3-[(4-methoxyphenyl)methoxy]-2,4-dimethyl-8-oxabicyclo[3.2.1]oct-6-ene?
(1S,2S,4R,5R)-3-[(4-methoxyphenyl)methoxy]-2,4-dimethyl-8-oxabicyclo[3.2.1]oct-6-ene has a molecular weight of 274.36 g/mol, XLogP of 3.19, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,4R,5R)-3-[(4-methoxyphenyl)methoxy]-2,4-dimethyl-8-oxabicyclo[3.2.1]oct-6-ene is sourced from PubChem (CID 44596491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).