(1S,2R,6R,8R,9R)-9-[(4-methoxyphenyl)methoxy]-4,4-dimethyl-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane

C17H22O6 — CID 102341059

IUPAC(1S,2R,6R,8R,9R)-9-[(4-methoxyphenyl)methoxy]-4,4-dimethyl-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane
SMILESCOc1ccc(CO[C@@H]2CO[C@@H]3[C@H]4OC(C)(C)O[C@H]4O[C@@H]32)cc1
InChIInChI=1S/C17H22O6/c1-17(2)22-15-14-13(21-16(15)23-17)12(9-20-14)19-8-10-4-6-11(18-3)7-5-10/h4-7,12-16H,8-9H2,1-3H3/t12-,13-,14+,15-,16-/m1/s1
InChIKeyDVOJVZHGXRHVCG-IBEHDNSVSA-N
MW322.36 g/mol
LogP1.86
Rot. Bonds4

About (1S,2R,6R,8R,9R)-9-[(4-methoxyphenyl)methoxy]-4,4-dimethyl-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane

(1S,2R,6R,8R,9R)-9-[(4-methoxyphenyl)methoxy]-4,4-dimethyl-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane (PubChem CID 102341059) has the molecular formula C17H22O6 and a molecular weight of 322.36 g/mol. Its IUPAC name is (1S,2R,6R,8R,9R)-9-[(4-methoxyphenyl)methoxy]-4,4-dimethyl-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane.

Molecular Properties

Compound Name(1S,2R,6R,8R,9R)-9-[(4-methoxyphenyl)methoxy]-4,4-dimethyl-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane
PubChem CID102341059
Molecular FormulaC17H22O6
Molecular Weight322.36 g/mol
Exact Mass322.14
IUPAC Name(1S,2R,6R,8R,9R)-9-[(4-methoxyphenyl)methoxy]-4,4-dimethyl-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane
SMILESCOc1ccc(CO[C@@H]2CO[C@@H]3[C@H]4OC(C)(C)O[C@H]4O[C@@H]32)cc1
InChIInChI=1S/C17H22O6/c1-17(2)22-15-14-13(21-16(15)23-17)12(9-20-14)19-8-10-4-6-11(18-3)7-5-10/h4-7,12-16H,8-9H2,1-3H3/t12-,13-,14+,15-,16-/m1/s1
InChIKeyDVOJVZHGXRHVCG-IBEHDNSVSA-N
XLogP1.86
TPSA55.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.36
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (1S,2R,6R,8R,9R)-9-[(4-methoxyphenyl)methoxy]-4,4-dimethyl-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane with MolForge

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Related Compounds

(3aR,5R,6S,6aR)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-6-[(4-methoxyphenyl)methoxy]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
CID 12883136
(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
(1R,2S,4S,5R,8R)-10,10-dimethyl-5-phenylmethoxy-3,7,9,11-tetraoxatricyclo[6.3.0.02,4]undecane
CID 101127715
(3aR,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
CID 14163116
(1R,3S,7R,9R)-8-[(4-methoxyphenyl)methoxy]-5,5,11,11-tetramethyl-4,6,10,12-tetraoxatricyclo[7.3.0.03,7]dodecan-2-ol
CID 11646597
5-[(4-methoxyphenyl)methoxymethyl]-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
CID 73096039
(3aR,6S,7S,7aR)-2-methoxy-6-[(4-methoxyphenyl)methoxy]-2-methyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-7-ol
CID 24767585
(3aR,5R,6S,6aR)-5-[(1R)-1,2-bis[(4-methoxyphenyl)methoxy]ethyl]-6-[(4-methoxyphenyl)methoxy]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
CID 100990462
(3aR,5S,6S,6aR)-2,2-dimethyl-5-[(2R)-(313C)oxiran-2-yl]-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
CID 11220088
(3aR,5R,6R)-5-ethyl-6-[(4-methoxyphenyl)methoxy]-5-[(4-methoxyphenyl)methoxymethyl]-2,2-dimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole
CID 71190309
2-[[(1S,2R,6R,8R,9R)-4,4-dimethyl-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl]oxycarbonyl]benzoic acid
CID 11152284
(3aS,4S,5S,6S,7S,7aR)-5,6-bis[(4-methoxyphenyl)methoxy]-2,2-dimethyl-4,7-bis(prop-2-enoxy)-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole
CID 10602538

Frequently Asked Questions

What is the IUPAC name of (1S,2R,6R,8R,9R)-9-[(4-methoxyphenyl)methoxy]-4,4-dimethyl-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane?
The IUPAC name of (1S,2R,6R,8R,9R)-9-[(4-methoxyphenyl)methoxy]-4,4-dimethyl-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane (CID 102341059) is (1S,2R,6R,8R,9R)-9-[(4-methoxyphenyl)methoxy]-4,4-dimethyl-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane.
What is the SMILES notation for (1S,2R,6R,8R,9R)-9-[(4-methoxyphenyl)methoxy]-4,4-dimethyl-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane?
The canonical SMILES for (1S,2R,6R,8R,9R)-9-[(4-methoxyphenyl)methoxy]-4,4-dimethyl-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane is COc1ccc(CO[C@@H]2CO[C@@H]3[C@H]4OC(C)(C)O[C@H]4O[C@@H]32)cc1.
What is the InChIKey of (1S,2R,6R,8R,9R)-9-[(4-methoxyphenyl)methoxy]-4,4-dimethyl-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane?
The InChIKey is DVOJVZHGXRHVCG-IBEHDNSVSA-N. The full InChI is InChI=1S/C17H22O6/c1-17(2)22-15-14-13(21-16(15)23-17)12(9-20-14)19-8-10-4-6-11(18-3)7-5-10/h4-7,12-16H,8-9H2,1-3H3/t12-,13-,14+,15-,16-/m1/s1.
What are the key properties of (1S,2R,6R,8R,9R)-9-[(4-methoxyphenyl)methoxy]-4,4-dimethyl-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane?
(1S,2R,6R,8R,9R)-9-[(4-methoxyphenyl)methoxy]-4,4-dimethyl-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane has a molecular weight of 322.36 g/mol, XLogP of 1.86, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,6R,8R,9R)-9-[(4-methoxyphenyl)methoxy]-4,4-dimethyl-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane is sourced from PubChem (CID 102341059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).