(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-8-[(2-phenyl-4,5,6,7-tetrahydro-1-benzofuran-4-yl)oxymethyl]-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane

C26H32O7 — CID 11374491

IUPAC(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-8-[(2-phenyl-4,5,6,7-tetrahydro-1-benzofuran-4-yl)oxymethyl]-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane
SMILESCC1(C)O[C@H]2[C@@H](O1)[C@@H](COC1CCCc3oc(-c4ccccc4)cc31)O[C@@H]1OC(C)(C)O[C@@H]12
InChIInChI=1S/C26H32O7/c1-25(2)30-21-20(29-24-23(22(21)31-25)32-26(3,4)33-24)14-27-17-11-8-12-18-16(17)13-19(28-18)15-9-6-5-7-10-15/h5-7,9-10,13,17,20-24H,8,11-12,14H2,1-4H3/t17?,20-,21+,22+,23-,24-/m1/s1
InChIKeyRSRYBALHCTUYSB-CZFIWYJGSA-N
MW456.54 g/mol
LogP4.74
Rot. Bonds4

About (1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-8-[(2-phenyl-4,5,6,7-tetrahydro-1-benzofuran-4-yl)oxymethyl]-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane

(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-8-[(2-phenyl-4,5,6,7-tetrahydro-1-benzofuran-4-yl)oxymethyl]-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane (PubChem CID 11374491) has the molecular formula C26H32O7 and a molecular weight of 456.54 g/mol. Its IUPAC name is (1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-8-[(2-phenyl-4,5,6,7-tetrahydro-1-benzofuran-4-yl)oxymethyl]-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane.

Molecular Properties

Compound Name(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-8-[(2-phenyl-4,5,6,7-tetrahydro-1-benzofuran-4-yl)oxymethyl]-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane
PubChem CID11374491
Molecular FormulaC26H32O7
Molecular Weight456.54 g/mol
Exact Mass456.21
IUPAC Name(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-8-[(2-phenyl-4,5,6,7-tetrahydro-1-benzofuran-4-yl)oxymethyl]-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane
SMILESCC1(C)O[C@H]2[C@@H](O1)[C@@H](COC1CCCc3oc(-c4ccccc4)cc31)O[C@@H]1OC(C)(C)O[C@@H]12
InChIInChI=1S/C26H32O7/c1-25(2)30-21-20(29-24-23(22(21)31-25)32-26(3,4)33-24)14-27-17-11-8-12-18-16(17)13-19(28-18)15-9-6-5-7-10-15/h5-7,9-10,13,17,20-24H,8,11-12,14H2,1-4H3/t17?,20-,21+,22+,23-,24-/m1/s1
InChIKeyRSRYBALHCTUYSB-CZFIWYJGSA-N
XLogP4.74
TPSA68.52 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.54
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-8-[(2-phenyl-4,5,6,7-tetrahydro-1-benzofuran-4-yl)oxymethyl]-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane with MolForge

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Related Compounds

4-butoxy-2-phenyl-4,5,6,7-tetrahydro-1-benzofuran
CID 11346272
(1R,2R,6R,8R,9R)-8-(benzhydryloxymethyl)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane
CID 101089350
(4-phenylphenyl) [(1S,6R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl sulfate
CID 166033883
4-methoxy-2-(4-methylphenyl)-4,5,6,7-tetrahydro-1-benzofuran
CID 11402240
(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
[(2R,3S,4S,5R)-3,4,5-tris(phenylmethoxy)-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]oxan-2-yl]methanol
CID 102420194
(2R,6R,8R)-8-(methoxymethyl)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane
CID 134973745
(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
(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
(1S,2R,6R,8R,9S)-8-[[(3R,4S,5R)-5-[(1R)-1,2-bis(phenylmethoxy)ethyl]-3,4-bis(phenylmethoxy)oxolan-2-yl]oxymethyl]-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane
CID 101025697
(2S,3S,4S,5R,6R,7R)-4,5,6-tris(phenylmethoxy)-7-(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]oxepan-3-ol
CID 71618827

Frequently Asked Questions

What is the IUPAC name of (1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-8-[(2-phenyl-4,5,6,7-tetrahydro-1-benzofuran-4-yl)oxymethyl]-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane?
The IUPAC name of (1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-8-[(2-phenyl-4,5,6,7-tetrahydro-1-benzofuran-4-yl)oxymethyl]-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane (CID 11374491) is (1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-8-[(2-phenyl-4,5,6,7-tetrahydro-1-benzofuran-4-yl)oxymethyl]-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane.
What is the SMILES notation for (1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-8-[(2-phenyl-4,5,6,7-tetrahydro-1-benzofuran-4-yl)oxymethyl]-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane?
The canonical SMILES for (1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-8-[(2-phenyl-4,5,6,7-tetrahydro-1-benzofuran-4-yl)oxymethyl]-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane is CC1(C)O[C@H]2[C@@H](O1)[C@@H](COC1CCCc3oc(-c4ccccc4)cc31)O[C@@H]1OC(C)(C)O[C@@H]12.
What is the InChIKey of (1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-8-[(2-phenyl-4,5,6,7-tetrahydro-1-benzofuran-4-yl)oxymethyl]-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane?
The InChIKey is RSRYBALHCTUYSB-CZFIWYJGSA-N. The full InChI is InChI=1S/C26H32O7/c1-25(2)30-21-20(29-24-23(22(21)31-25)32-26(3,4)33-24)14-27-17-11-8-12-18-16(17)13-19(28-18)15-9-6-5-7-10-15/h5-7,9-10,13,17,20-24H,8,11-12,14H2,1-4H3/t17?,20-,21+,22+,23-,24-/m1/s1.
What are the key properties of (1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-8-[(2-phenyl-4,5,6,7-tetrahydro-1-benzofuran-4-yl)oxymethyl]-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane?
(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-8-[(2-phenyl-4,5,6,7-tetrahydro-1-benzofuran-4-yl)oxymethyl]-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane has a molecular weight of 456.54 g/mol, XLogP of 4.74, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-8-[(2-phenyl-4,5,6,7-tetrahydro-1-benzofuran-4-yl)oxymethyl]-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane is sourced from PubChem (CID 11374491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).