(1S,2R,8R,9S)-8-[(2-bromophenyl)methoxymethyl]-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane

C19H25BrO6 — CID 90989639

IUPAC(1S,2R,8R,9S)-8-[(2-bromophenyl)methoxymethyl]-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane
SMILESCC1(C)O[C@@H]2[C@H](O1)[C@H]1OC(C)(C)OC1O[C@@H]2COCc1ccccc1Br
InChIInChI=1S/C19H25BrO6/c1-18(2)23-14-13(10-21-9-11-7-5-6-8-12(11)20)22-17-16(15(14)24-18)25-19(3,4)26-17/h5-8,13-17H,9-10H2,1-4H3/t13-,14+,15+,16-,17?/m1/s1
InChIKeyAADOHUOFCXFOTA-MFVZMDDISA-N
MW429.31 g/mol
LogP3.36
Rot. Bonds4

About (1S,2R,8R,9S)-8-[(2-bromophenyl)methoxymethyl]-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane

(1S,2R,8R,9S)-8-[(2-bromophenyl)methoxymethyl]-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane (PubChem CID 90989639) has the molecular formula C19H25BrO6 and a molecular weight of 429.31 g/mol. Its IUPAC name is (1S,2R,8R,9S)-8-[(2-bromophenyl)methoxymethyl]-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane.

Molecular Properties

Compound Name(1S,2R,8R,9S)-8-[(2-bromophenyl)methoxymethyl]-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane
PubChem CID90989639
Molecular FormulaC19H25BrO6
Molecular Weight429.31 g/mol
Exact Mass428.08
IUPAC Name(1S,2R,8R,9S)-8-[(2-bromophenyl)methoxymethyl]-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane
SMILESCC1(C)O[C@@H]2[C@H](O1)[C@H]1OC(C)(C)OC1O[C@@H]2COCc1ccccc1Br
InChIInChI=1S/C19H25BrO6/c1-18(2)23-14-13(10-21-9-11-7-5-6-8-12(11)20)22-17-16(15(14)24-18)25-19(3,4)26-17/h5-8,13-17H,9-10H2,1-4H3/t13-,14+,15+,16-,17?/m1/s1
InChIKeyAADOHUOFCXFOTA-MFVZMDDISA-N
XLogP3.36
TPSA55.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.31
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (1S,2R,8R,9S)-8-[(2-bromophenyl)methoxymethyl]-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane with MolForge

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Related Compounds

(1S,2S,6R,8S,9R)-4,4,11,11-tetramethyl-8-[(4-propan-2-yloxyphenyl)methoxymethyl]-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane
CID 163056426
(1R,2R,6R,8R,9R)-8-(benzhydryloxymethyl)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane
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(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-8-[[(3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxymethyl]-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane
CID 11104722
(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-8-[[(2R,3S,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxymethyl]-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane
CID 11093967
(3aR,4S,6R,6aR)-4-(bromomethyl)-2,2-dimethyl-6-(phenylmethoxymethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole
CID 134931390
(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-8-(propoxymethyl)-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane
CID 7014196
(2R,3S,6R)-2-(phenylmethoxymethyl)-6-[[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methoxy]-3,6-dihydro-2H-pyran-3-ol
CID 101357896
(1S,2S,6R,8R,9R)-8-[[(3aS,5R,6R,7S,7aS)-2-methyl-6,7-bis(phenylmethoxy)-5-(phenylmethoxymethyl)-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-2-yl]oxymethyl]-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane
CID 102216834
(3aS,5R,6S)-2,2-dimethyl-6-phenylmethoxy-5-(phenylmethoxymethyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
CID 59426783
(1R,2R,6S,8S,9R)-8-(methoxymethyl)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane
CID 11896203
(2R,6R,8R)-8-(methoxymethyl)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane
CID 134973745
methyl (2R,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)-2-[[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methoxy]oxane-2-carboxylate
CID 11331903

Frequently Asked Questions

What is the IUPAC name of (1S,2R,8R,9S)-8-[(2-bromophenyl)methoxymethyl]-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane?
The IUPAC name of (1S,2R,8R,9S)-8-[(2-bromophenyl)methoxymethyl]-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane (CID 90989639) is (1S,2R,8R,9S)-8-[(2-bromophenyl)methoxymethyl]-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane.
What is the SMILES notation for (1S,2R,8R,9S)-8-[(2-bromophenyl)methoxymethyl]-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane?
The canonical SMILES for (1S,2R,8R,9S)-8-[(2-bromophenyl)methoxymethyl]-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane is CC1(C)O[C@@H]2[C@H](O1)[C@H]1OC(C)(C)OC1O[C@@H]2COCc1ccccc1Br.
What is the InChIKey of (1S,2R,8R,9S)-8-[(2-bromophenyl)methoxymethyl]-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane?
The InChIKey is AADOHUOFCXFOTA-MFVZMDDISA-N. The full InChI is InChI=1S/C19H25BrO6/c1-18(2)23-14-13(10-21-9-11-7-5-6-8-12(11)20)22-17-16(15(14)24-18)25-19(3,4)26-17/h5-8,13-17H,9-10H2,1-4H3/t13-,14+,15+,16-,17?/m1/s1.
What are the key properties of (1S,2R,8R,9S)-8-[(2-bromophenyl)methoxymethyl]-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane?
(1S,2R,8R,9S)-8-[(2-bromophenyl)methoxymethyl]-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane has a molecular weight of 429.31 g/mol, XLogP of 3.36, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,8R,9S)-8-[(2-bromophenyl)methoxymethyl]-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane is sourced from PubChem (CID 90989639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).