(1S,2R,6R,8R,9S)-8-[2-[(2R,3S,4R)-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-3,4-dihydro-2H-pyran-6-yl]ethyl]-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane

C40H48O9 — CID 10818227

IUPAC(1S,2R,6R,8R,9S)-8-[2-[(2R,3S,4R)-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-3,4-dihydro-2H-pyran-6-yl]ethyl]-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](CCC1=C[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@@H](COCc3ccccc3)O1)O[C@@H]1OC(C)(C)O[C@@H]12
InChIInChI=1S/C40H48O9/c1-39(2)46-35-31(45-38-37(36(35)47-39)48-40(3,4)49-38)21-20-30-22-32(42-24-28-16-10-6-11-17-28)34(43-25-29-18-12-7-13-19-29)33(44-30)26-41-23-27-14-8-5-9-15-27/h5-19,22,31-38H,20-21,23-26H2,1-4H3/t31-,32-,33-,34+,35+,36+,37-,38-/m1/s1
InChIKeyJBMXZWYMJSRUEZ-YBGNAXQESA-N
MW672.82 g/mol
LogP6.83
Rot. Bonds13

About (1S,2R,6R,8R,9S)-8-[2-[(2R,3S,4R)-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-3,4-dihydro-2H-pyran-6-yl]ethyl]-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane

(1S,2R,6R,8R,9S)-8-[2-[(2R,3S,4R)-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-3,4-dihydro-2H-pyran-6-yl]ethyl]-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane (PubChem CID 10818227) has the molecular formula C40H48O9 and a molecular weight of 672.82 g/mol. Its IUPAC name is (1S,2R,6R,8R,9S)-8-[2-[(2R,3S,4R)-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-3,4-dihydro-2H-pyran-6-yl]ethyl]-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane.

Molecular Properties

Compound Name(1S,2R,6R,8R,9S)-8-[2-[(2R,3S,4R)-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-3,4-dihydro-2H-pyran-6-yl]ethyl]-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane
PubChem CID10818227
Molecular FormulaC40H48O9
Molecular Weight672.82 g/mol
Exact Mass672.33
IUPAC Name(1S,2R,6R,8R,9S)-8-[2-[(2R,3S,4R)-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-3,4-dihydro-2H-pyran-6-yl]ethyl]-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](CCC1=C[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@@H](COCc3ccccc3)O1)O[C@@H]1OC(C)(C)O[C@@H]12
InChIInChI=1S/C40H48O9/c1-39(2)46-35-31(45-38-37(36(35)47-39)48-40(3,4)49-38)21-20-30-22-32(42-24-28-16-10-6-11-17-28)34(43-25-29-18-12-7-13-19-29)33(44-30)26-41-23-27-14-8-5-9-15-27/h5-19,22,31-38H,20-21,23-26H2,1-4H3/t31-,32-,33-,34+,35+,36+,37-,38-/m1/s1
InChIKeyJBMXZWYMJSRUEZ-YBGNAXQESA-N
XLogP6.83
TPSA83.07 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500672.82
LogP ≤ 56.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze (1S,2R,6R,8R,9S)-8-[2-[(2R,3S,4R)-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-3,4-dihydro-2H-pyran-6-yl]ethyl]-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3aS,5R,6S)-2,2-dimethyl-6-phenylmethoxy-5-(phenylmethoxymethyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
CID 59426783
(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
(1S,2R,6R,8R,9S)-8-[(Z)-2-[(2R,3S,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]ethenyl]-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane
CID 10675836
(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
(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
5-[(4-methoxyphenyl)methoxymethyl]-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
CID 73096039
methyl 3-[(2R,3R,4R)-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-3,4-dihydro-2H-pyran-6-yl]propanoate
CID 100981942
(1S,6R,9S)-8-[[(2S,4S,5S)-2-ethenyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxymethyl]-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane
CID 90693009
(2R,3S,6S)-3-phenylmethoxy-2-(phenylmethoxymethyl)-6-[[(1S,2R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methoxy]oxan-4-one
CID 11124755
[(2R,3S,4S,5R,6R)-4,5-bis(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]oxan-3-yl] acetate
CID 10462678
(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

Frequently Asked Questions

What is the IUPAC name of (1S,2R,6R,8R,9S)-8-[2-[(2R,3S,4R)-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-3,4-dihydro-2H-pyran-6-yl]ethyl]-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane?
The IUPAC name of (1S,2R,6R,8R,9S)-8-[2-[(2R,3S,4R)-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-3,4-dihydro-2H-pyran-6-yl]ethyl]-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane (CID 10818227) is (1S,2R,6R,8R,9S)-8-[2-[(2R,3S,4R)-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-3,4-dihydro-2H-pyran-6-yl]ethyl]-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,6R,8R,9S)-8-[2-[(2R,3S,4R)-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-3,4-dihydro-2H-pyran-6-yl]ethyl]-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane?
The canonical SMILES for (1S,2R,6R,8R,9S)-8-[2-[(2R,3S,4R)-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-3,4-dihydro-2H-pyran-6-yl]ethyl]-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](CCC1=C[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@@H](COCc3ccccc3)O1)O[C@@H]1OC(C)(C)O[C@@H]12.
What is the InChIKey of (1S,2R,6R,8R,9S)-8-[2-[(2R,3S,4R)-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-3,4-dihydro-2H-pyran-6-yl]ethyl]-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane?
The InChIKey is JBMXZWYMJSRUEZ-YBGNAXQESA-N. The full InChI is InChI=1S/C40H48O9/c1-39(2)46-35-31(45-38-37(36(35)47-39)48-40(3,4)49-38)21-20-30-22-32(42-24-28-16-10-6-11-17-28)34(43-25-29-18-12-7-13-19-29)33(44-30)26-41-23-27-14-8-5-9-15-27/h5-19,22,31-38H,20-21,23-26H2,1-4H3/t31-,32-,33-,34+,35+,36+,37-,38-/m1/s1.
What are the key properties of (1S,2R,6R,8R,9S)-8-[2-[(2R,3S,4R)-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-3,4-dihydro-2H-pyran-6-yl]ethyl]-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane?
(1S,2R,6R,8R,9S)-8-[2-[(2R,3S,4R)-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-3,4-dihydro-2H-pyran-6-yl]ethyl]-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane has a molecular weight of 672.82 g/mol, XLogP of 6.83, 13 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,6R,8R,9S)-8-[2-[(2R,3S,4R)-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-3,4-dihydro-2H-pyran-6-yl]ethyl]-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane is sourced from PubChem (CID 10818227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).