1,3-dimethylazulene;(3S)-6-(3-methylphenyl)-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxane

C46H48O4 — CID 142858239

IUPAC1,3-dimethylazulene;(3S)-6-(3-methylphenyl)-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxane
SMILESCc1cc(C)c2cccccc1-2.Cc1cccc(C2CC(OCc3ccccc3)[C@H](OCc3ccccc3)C(COCc3ccccc3)O2)c1
InChIInChI=1S/C34H36O4.C12H12/c1-26-12-11-19-30(20-26)31-21-32(36-23-28-15-7-3-8-16-28)34(37-24-29-17-9-4-10-18-29)33(38-31)25-35-22-27-13-5-2-6-14-27;1-9-8-10(2)12-7-5-3-4-6-11(9)12/h2-20,31-34H,21-25H2,1H3;3-8H,1-2H3/t31?,32?,33?,34-;/m0./s1
InChIKeyBOAVYRZGBQZMHS-DNGOHDOLSA-N
MW664.89 g/mol
LogP10.62
Rot. Bonds11

About 1,3-dimethylazulene;(3S)-6-(3-methylphenyl)-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxane

1,3-dimethylazulene;(3S)-6-(3-methylphenyl)-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxane (PubChem CID 142858239) has the molecular formula C46H48O4 and a molecular weight of 664.89 g/mol. Its IUPAC name is 1,3-dimethylazulene;(3S)-6-(3-methylphenyl)-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxane.

Molecular Properties

Compound Name1,3-dimethylazulene;(3S)-6-(3-methylphenyl)-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxane
PubChem CID142858239
Molecular FormulaC46H48O4
Molecular Weight664.89 g/mol
Exact Mass664.36
IUPAC Name1,3-dimethylazulene;(3S)-6-(3-methylphenyl)-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxane
SMILESCc1cc(C)c2cccccc1-2.Cc1cccc(C2CC(OCc3ccccc3)[C@H](OCc3ccccc3)C(COCc3ccccc3)O2)c1
InChIInChI=1S/C34H36O4.C12H12/c1-26-12-11-19-30(20-26)31-21-32(36-23-28-15-7-3-8-16-28)34(37-24-29-17-9-4-10-18-29)33(38-31)25-35-22-27-13-5-2-6-14-27;1-9-8-10(2)12-7-5-3-4-6-11(9)12/h2-20,31-34H,21-25H2,1H3;3-8H,1-2H3/t31?,32?,33?,34-;/m0./s1
InChIKeyBOAVYRZGBQZMHS-DNGOHDOLSA-N
XLogP10.62
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.89
LogP ≤ 510.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(2R,3R,4R,5R)-3,4-bis(phenylmethoxy)-2,5-bis(phenylmethoxymethyl)oxolane
CID 14020682
(2R,3S,4R,6R)-6-[4-[(4R,5S,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]furan-2-yl]-3,4-dimethoxy-2-(methoxymethyl)oxane
CID 101261998
(2R,3R,4S,5S)-7-methoxy-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)oxepane
CID 58940191
(2R,4R,5S,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane-2-carbaldehyde
CID 53483097
(2S,3S,4R,5R,6R)-2-phenyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 11422041
(2R,3R,4R,6R)-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-6-prop-2-enyloxane
CID 132544102
(4R,6S)-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-6-phenylsulfanyloxane
CID 126612117
(4R,6S)-6-phenoxy-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxane
CID 126612116
2-(3-methoxyphenyl)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolane
CID 74036259
(2S,3R,4R,5R)-2-phenyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-amine
CID 171557955
(2R,3R,4R,5R,6R)-2-(3-chloro-5-methylphenyl)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 150893456
N-[(2R,4S,5S,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]-4-methylbenzenesulfonamide
CID 102217218

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethylazulene;(3S)-6-(3-methylphenyl)-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxane?
The IUPAC name of 1,3-dimethylazulene;(3S)-6-(3-methylphenyl)-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxane (CID 142858239) is 1,3-dimethylazulene;(3S)-6-(3-methylphenyl)-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxane.
What is the SMILES notation for 1,3-dimethylazulene;(3S)-6-(3-methylphenyl)-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxane?
The canonical SMILES for 1,3-dimethylazulene;(3S)-6-(3-methylphenyl)-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxane is Cc1cc(C)c2cccccc1-2.Cc1cccc(C2CC(OCc3ccccc3)[C@H](OCc3ccccc3)C(COCc3ccccc3)O2)c1.
What is the InChIKey of 1,3-dimethylazulene;(3S)-6-(3-methylphenyl)-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxane?
The InChIKey is BOAVYRZGBQZMHS-DNGOHDOLSA-N. The full InChI is InChI=1S/C34H36O4.C12H12/c1-26-12-11-19-30(20-26)31-21-32(36-23-28-15-7-3-8-16-28)34(37-24-29-17-9-4-10-18-29)33(38-31)25-35-22-27-13-5-2-6-14-27;1-9-8-10(2)12-7-5-3-4-6-11(9)12/h2-20,31-34H,21-25H2,1H3;3-8H,1-2H3/t31?,32?,33?,34-;/m0./s1.
What are the key properties of 1,3-dimethylazulene;(3S)-6-(3-methylphenyl)-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxane?
1,3-dimethylazulene;(3S)-6-(3-methylphenyl)-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxane has a molecular weight of 664.89 g/mol, XLogP of 10.62, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethylazulene;(3S)-6-(3-methylphenyl)-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxane is sourced from PubChem (CID 142858239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).