(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

C46H54O11 — CID 101025697

IUPAC(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
SMILESCC1(C)O[C@H]2[C@@H](O1)[C@@H](COC1O[C@H]([C@@H](COCc3ccccc3)OCc3ccccc3)[C@H](OCc3ccccc3)[C@H]1OCc1ccccc1)O[C@@H]1OC(C)(C)O[C@@H]12
InChIInChI=1S/C46H54O11/c1-45(2)54-38-36(52-44-42(40(38)55-45)56-46(3,4)57-44)30-51-43-41(50-28-34-23-15-8-16-24-34)39(49-27-33-21-13-7-14-22-33)37(53-43)35(48-26-32-19-11-6-12-20-32)29-47-25-31-17-9-5-10-18-31/h5-24,35-44H,25-30H2,1-4H3/t35-,36-,37-,38+,39+,40+,41-,42-,43?,44-/m1/s1
InChIKeyDNODRUAXTQNCOV-SIXZBANTSA-N
MW782.93 g/mol
LogP7.10
Rot. Bonds17

About (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

(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 (PubChem CID 101025697) has the molecular formula C46H54O11 and a molecular weight of 782.93 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID101025697
Molecular FormulaC46H54O11
Molecular Weight782.93 g/mol
Exact Mass782.37
IUPAC Name(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
SMILESCC1(C)O[C@H]2[C@@H](O1)[C@@H](COC1O[C@H]([C@@H](COCc3ccccc3)OCc3ccccc3)[C@H](OCc3ccccc3)[C@H]1OCc1ccccc1)O[C@@H]1OC(C)(C)O[C@@H]12
InChIInChI=1S/C46H54O11/c1-45(2)54-38-36(52-44-42(40(38)55-45)56-46(3,4)57-44)30-51-43-41(50-28-34-23-15-8-16-24-34)39(49-27-33-21-13-7-14-22-33)37(53-43)35(48-26-32-19-11-6-12-20-32)29-47-25-31-17-9-5-10-18-31/h5-24,35-44H,25-30H2,1-4H3/t35-,36-,37-,38+,39+,40+,41-,42-,43?,44-/m1/s1
InChIKeyDNODRUAXTQNCOV-SIXZBANTSA-N
XLogP7.10
TPSA101.53 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds17
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500782.93
LogP ≤ 57.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Analyze (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 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

(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
(3aR,5R,6S,6aR)-5-[(1R)-2-[(4-methoxyphenyl)methoxy]-1-phenylmethoxyethyl]-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
CID 11813327
(3aR,5R,6S,6aR)-6-[(4-methoxyphenyl)methoxy]-5-[(1R)-1-[(4-methoxyphenyl)methoxy]-2-phenylmethoxyethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
CID 11071701
(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
[(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,3R,4S,5R,6R)-4,5-dibenzoyloxy-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]-2-[[(2R,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxymethyl]oxan-3-yl] benzoate
CID 25228933
(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
(3aS,5R,6S)-2,2-dimethyl-6-phenylmethoxy-5-(phenylmethoxymethyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
CID 59426783
[(2R,3S,4S,5R,6S)-3,4-diacetyloxy-5-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]methyl acetate
CID 101236249
(2R,3S,4S,5S,6S)-2-[(1R)-1,2-bis(phenylmethoxy)ethyl]-6-methoxy-5-[(4-methoxyphenyl)methoxy]-3,4-bis(phenylmethoxy)oxane
CID 101344107

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC1(C)O[C@H]2[C@@H](O1)[C@@H](COC1O[C@H]([C@@H](COCc3ccccc3)OCc3ccccc3)[C@H](OCc3ccccc3)[C@H]1OCc1ccccc1)O[C@@H]1OC(C)(C)O[C@@H]12.
What is the InChIKey of (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?
The InChIKey is DNODRUAXTQNCOV-SIXZBANTSA-N. The full InChI is InChI=1S/C46H54O11/c1-45(2)54-38-36(52-44-42(40(38)55-45)56-46(3,4)57-44)30-51-43-41(50-28-34-23-15-8-16-24-34)39(49-27-33-21-13-7-14-22-33)37(53-43)35(48-26-32-19-11-6-12-20-32)29-47-25-31-17-9-5-10-18-31/h5-24,35-44H,25-30H2,1-4H3/t35-,36-,37-,38+,39+,40+,41-,42-,43?,44-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 782.93 g/mol, XLogP of 7.10, 17 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 101025697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).