(1S,2R,6R,7S,9R)-9-methoxy-4,4-dimethyl-1-phenylmethoxy-3,5,8,10-tetraoxatricyclo[5.2.2.02,6]undecane

C17H22O6 — CID 98391257

IUPAC(1S,2R,6R,7S,9R)-9-methoxy-4,4-dimethyl-1-phenylmethoxy-3,5,8,10-tetraoxatricyclo[5.2.2.02,6]undecane
SMILESCO[C@@H]1O[C@H]2CO[C@@]1(OCc1ccccc1)[C@@H]1OC(C)(C)O[C@H]21
InChIInChI=1S/C17H22O6/c1-16(2)22-13-12-10-20-17(14(13)23-16,15(18-3)21-12)19-9-11-7-5-4-6-8-11/h4-8,12-15H,9-10H2,1-3H3/t12-,13+,14+,15+,17-/m0/s1
InChIKeySBEWAOCFMZWMSQ-GHYKFQNRSA-N
MW322.36 g/mol
LogP1.82
Rot. Bonds4

About (1S,2R,6R,7S,9R)-9-methoxy-4,4-dimethyl-1-phenylmethoxy-3,5,8,10-tetraoxatricyclo[5.2.2.02,6]undecane

(1S,2R,6R,7S,9R)-9-methoxy-4,4-dimethyl-1-phenylmethoxy-3,5,8,10-tetraoxatricyclo[5.2.2.02,6]undecane (PubChem CID 98391257) has the molecular formula C17H22O6 and a molecular weight of 322.36 g/mol. Its IUPAC name is (1S,2R,6R,7S,9R)-9-methoxy-4,4-dimethyl-1-phenylmethoxy-3,5,8,10-tetraoxatricyclo[5.2.2.02,6]undecane.

Molecular Properties

Compound Name(1S,2R,6R,7S,9R)-9-methoxy-4,4-dimethyl-1-phenylmethoxy-3,5,8,10-tetraoxatricyclo[5.2.2.02,6]undecane
PubChem CID98391257
Molecular FormulaC17H22O6
Molecular Weight322.36 g/mol
Exact Mass322.14
IUPAC Name(1S,2R,6R,7S,9R)-9-methoxy-4,4-dimethyl-1-phenylmethoxy-3,5,8,10-tetraoxatricyclo[5.2.2.02,6]undecane
SMILESCO[C@@H]1O[C@H]2CO[C@@]1(OCc1ccccc1)[C@@H]1OC(C)(C)O[C@H]21
InChIInChI=1S/C17H22O6/c1-16(2)22-13-12-10-20-17(14(13)23-16,15(18-3)21-12)19-9-11-7-5-4-6-8-11/h4-8,12-15H,9-10H2,1-3H3/t12-,13+,14+,15+,17-/m0/s1
InChIKeySBEWAOCFMZWMSQ-GHYKFQNRSA-N
XLogP1.82
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 ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (1S,2R,6R,7S,9R)-9-methoxy-4,4-dimethyl-1-phenylmethoxy-3,5,8,10-tetraoxatricyclo[5.2.2.02,6]undecane with MolForge

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Related Compounds

(1R,2S,6R,8R,9R,10R)-4,4-dimethyl-1,9-bis(phenylmethoxy)-10-(phenylmethoxymethyl)-3,5,7,12-tetraoxatricyclo[6.4.0.02,6]dodecane
CID 11060496
[(1R,2S,7R,8S)-8-methoxy-4,4,7,13,13-pentamethyl-3,5,9,12,14-pentaoxatricyclo[8.4.0.02,6]tetradecan-7-yl] benzoate
CID 71169359
(4aR,7R,8S,8aR)-2,2-dimethyl-6,7,8-tris(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
CID 166514231
(3aR,6aR)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
CID 45048567
(3aR,4S,6R,7S,7aR)-6-methoxy-2,2,4-trimethyl-7-phenylmethoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran
CID 14653888
4,12,12-trimethyl-7-phenylmethoxy-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,6]tridecane
CID 123547448
(1S,2S,4R,5R,6S,7R)-5-methoxy-9,9-dimethyl-6-phenylmethoxy-3,8,10-trioxatricyclo[5.3.0.02,4]decane
CID 11023166
(4R,5S)-2,2-dimethyl-4-[(2R)-oxiran-2-yl]-5-(phenylmethoxymethyl)-1,3-dioxolane
CID 11173104
N-[(4aR,6R,7R,8S,8aR)-7-hydroxy-2,2-dimethyl-6,8-bis(phenylmethoxy)-4a,6,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-7-yl]acetamide
CID 54169412
(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
(3aS,4R,6R,6aR)-6-benzyl-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole
CID 59585327
(2E)-2-[(4aR,6S,8R,8aS)-6-methoxy-2,2-dimethyl-8-phenylmethoxy-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3]dioxin-7-ylidene]ethanol
CID 11046334

Frequently Asked Questions

What is the IUPAC name of (1S,2R,6R,7S,9R)-9-methoxy-4,4-dimethyl-1-phenylmethoxy-3,5,8,10-tetraoxatricyclo[5.2.2.02,6]undecane?
The IUPAC name of (1S,2R,6R,7S,9R)-9-methoxy-4,4-dimethyl-1-phenylmethoxy-3,5,8,10-tetraoxatricyclo[5.2.2.02,6]undecane (CID 98391257) is (1S,2R,6R,7S,9R)-9-methoxy-4,4-dimethyl-1-phenylmethoxy-3,5,8,10-tetraoxatricyclo[5.2.2.02,6]undecane.
What is the SMILES notation for (1S,2R,6R,7S,9R)-9-methoxy-4,4-dimethyl-1-phenylmethoxy-3,5,8,10-tetraoxatricyclo[5.2.2.02,6]undecane?
The canonical SMILES for (1S,2R,6R,7S,9R)-9-methoxy-4,4-dimethyl-1-phenylmethoxy-3,5,8,10-tetraoxatricyclo[5.2.2.02,6]undecane is CO[C@@H]1O[C@H]2CO[C@@]1(OCc1ccccc1)[C@@H]1OC(C)(C)O[C@H]21.
What is the InChIKey of (1S,2R,6R,7S,9R)-9-methoxy-4,4-dimethyl-1-phenylmethoxy-3,5,8,10-tetraoxatricyclo[5.2.2.02,6]undecane?
The InChIKey is SBEWAOCFMZWMSQ-GHYKFQNRSA-N. The full InChI is InChI=1S/C17H22O6/c1-16(2)22-13-12-10-20-17(14(13)23-16,15(18-3)21-12)19-9-11-7-5-4-6-8-11/h4-8,12-15H,9-10H2,1-3H3/t12-,13+,14+,15+,17-/m0/s1.
What are the key properties of (1S,2R,6R,7S,9R)-9-methoxy-4,4-dimethyl-1-phenylmethoxy-3,5,8,10-tetraoxatricyclo[5.2.2.02,6]undecane?
(1S,2R,6R,7S,9R)-9-methoxy-4,4-dimethyl-1-phenylmethoxy-3,5,8,10-tetraoxatricyclo[5.2.2.02,6]undecane has a molecular weight of 322.36 g/mol, XLogP of 1.82, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,6R,7S,9R)-9-methoxy-4,4-dimethyl-1-phenylmethoxy-3,5,8,10-tetraoxatricyclo[5.2.2.02,6]undecane is sourced from PubChem (CID 98391257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).