(1S,7S)-4,7-dimethyl-4,12-diphenyl-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,6]tridecane

C22H24O5 — CID 58607175

IUPAC(1S,7S)-4,7-dimethyl-4,12-diphenyl-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,6]tridecane
SMILESC[C@@H]1OC2COC(c3ccccc3)O[C@@H]2C2OC(C)(c3ccccc3)OC21
InChIInChI=1S/C22H24O5/c1-14-18-20(27-22(2,26-18)16-11-7-4-8-12-16)19-17(24-14)13-23-21(25-19)15-9-5-3-6-10-15/h3-12,14,17-21H,13H2,1-2H3/t14-,17?,18?,19-,20?,21?,22?/m0/s1
InChIKeyFNLCWXYFIXLCDY-JFHKFHTKSA-N
MW368.43 g/mol
LogP3.54
Rot. Bonds2

About (1S,7S)-4,7-dimethyl-4,12-diphenyl-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,6]tridecane

(1S,7S)-4,7-dimethyl-4,12-diphenyl-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,6]tridecane (PubChem CID 58607175) has the molecular formula C22H24O5 and a molecular weight of 368.43 g/mol. Its IUPAC name is (1S,7S)-4,7-dimethyl-4,12-diphenyl-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,6]tridecane.

Molecular Properties

Compound Name(1S,7S)-4,7-dimethyl-4,12-diphenyl-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,6]tridecane
PubChem CID58607175
Molecular FormulaC22H24O5
Molecular Weight368.43 g/mol
Exact Mass368.16
IUPAC Name(1S,7S)-4,7-dimethyl-4,12-diphenyl-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,6]tridecane
SMILESC[C@@H]1OC2COC(c3ccccc3)O[C@@H]2C2OC(C)(c3ccccc3)OC21
InChIInChI=1S/C22H24O5/c1-14-18-20(27-22(2,26-18)16-11-7-4-8-12-16)19-17(24-14)13-23-21(25-19)15-9-5-3-6-10-15/h3-12,14,17-21H,13H2,1-2H3/t14-,17?,18?,19-,20?,21?,22?/m0/s1
InChIKeyFNLCWXYFIXLCDY-JFHKFHTKSA-N
XLogP3.54
TPSA46.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.43
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (1S,7S)-4,7-dimethyl-4,12-diphenyl-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,6]tridecane with MolForge

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Related Compounds

(2R,4R,5R,7R,10R)-5-methyl-10-phenyl-3,6,9,11-tetraoxatricyclo[5.4.0.02,4]undecane
CID 118103900
(2S,4aR,7R,8R,8aR)-6-methyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol
CID 11414442
(1R,2R,4R,7S,9R,12R)-4,12-diphenyl-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,7]tridecane
CID 15481441
(1R,10R)-10-phenyl-3,6,9,11-tetraoxatricyclo[5.4.0.02,4]undecane
CID 144720661
(1R,2R,4R,7S,10R)-10-phenyl-3,6,9,11-tetraoxatricyclo[5.4.0.02,4]undecane
CID 126969884
(2S,4S)-10-phenyl-3,6,9,11-tetraoxatricyclo[5.4.0.02,4]undecane
CID 58060694
4,12-diphenyl-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,6]tridecane
CID 630953
(1S,2S,4R,7R,9S,10R,12R,13R)-9,12,13-trimethoxy-12,13-dimethyl-4-phenyl-3,5,8,11,14-pentaoxatricyclo[8.4.0.02,7]tetradecane
CID 132917532
4,11-diphenyl-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecane
CID 4094030
(4R,4aR,6R,8aS)-6-phenyl-4-[(4R)-2-phenyl-1,3-dioxolan-4-yl]-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxine
CID 23252784
(2S,6S)-4-ethyl-2,6-diphenyl-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxine
CID 134171336
(4aR,7S,8R,8aR)-6-methyl-2-phenyl-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
CID 167040724

Frequently Asked Questions

What is the IUPAC name of (1S,7S)-4,7-dimethyl-4,12-diphenyl-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,6]tridecane?
The IUPAC name of (1S,7S)-4,7-dimethyl-4,12-diphenyl-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,6]tridecane (CID 58607175) is (1S,7S)-4,7-dimethyl-4,12-diphenyl-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,6]tridecane.
What is the SMILES notation for (1S,7S)-4,7-dimethyl-4,12-diphenyl-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,6]tridecane?
The canonical SMILES for (1S,7S)-4,7-dimethyl-4,12-diphenyl-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,6]tridecane is C[C@@H]1OC2COC(c3ccccc3)O[C@@H]2C2OC(C)(c3ccccc3)OC21.
What is the InChIKey of (1S,7S)-4,7-dimethyl-4,12-diphenyl-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,6]tridecane?
The InChIKey is FNLCWXYFIXLCDY-JFHKFHTKSA-N. The full InChI is InChI=1S/C22H24O5/c1-14-18-20(27-22(2,26-18)16-11-7-4-8-12-16)19-17(24-14)13-23-21(25-19)15-9-5-3-6-10-15/h3-12,14,17-21H,13H2,1-2H3/t14-,17?,18?,19-,20?,21?,22?/m0/s1.
What are the key properties of (1S,7S)-4,7-dimethyl-4,12-diphenyl-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,6]tridecane?
(1S,7S)-4,7-dimethyl-4,12-diphenyl-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,6]tridecane has a molecular weight of 368.43 g/mol, XLogP of 3.54, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,7S)-4,7-dimethyl-4,12-diphenyl-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,6]tridecane is sourced from PubChem (CID 58607175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).