(2S,3S)-1,4-bis[[(1R,2S,6S,7S,9R)-4,4,12,12-tetramethyl-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,6]tridecan-7-yl]oxy]butane-2,3-diol

C28H46O14 — CID 11192762

IUPAC(2S,3S)-1,4-bis[[(1R,2S,6S,7S,9R)-4,4,12,12-tetramethyl-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,6]tridecan-7-yl]oxy]butane-2,3-diol
SMILESCC1(C)O[C@@H]2[C@H](O1)[C@@H](OC[C@H](O)[C@@H](O)CO[C@H]1O[C@@H]3COC(C)(C)O[C@H]3[C@@H]3OC(C)(C)O[C@H]13)O[C@@H]1COC(C)(C)O[C@@H]21
InChIInChI=1S/C28H46O14/c1-25(2)33-11-15-17(37-25)19-21(41-27(5,6)39-19)23(35-15)31-9-13(29)14(30)10-32-24-22-20(40-28(7,8)42-22)18-16(36-24)12-34-26(3,4)38-18/h13-24,29-30H,9-12H2,1-8H3/t13-,14-,15+,16+,17+,18+,19-,20-,21-,22-,23-,24-/m0/s1
InChIKeyIWNCALGVUGJEEI-NYMCBMKKSA-N
MW606.66 g/mol
LogP0.53
Rot. Bonds7

About (2S,3S)-1,4-bis[[(1R,2S,6S,7S,9R)-4,4,12,12-tetramethyl-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,6]tridecan-7-yl]oxy]butane-2,3-diol

(2S,3S)-1,4-bis[[(1R,2S,6S,7S,9R)-4,4,12,12-tetramethyl-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,6]tridecan-7-yl]oxy]butane-2,3-diol (PubChem CID 11192762) has the molecular formula C28H46O14 and a molecular weight of 606.66 g/mol. Its IUPAC name is (2S,3S)-1,4-bis[[(1R,2S,6S,7S,9R)-4,4,12,12-tetramethyl-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,6]tridecan-7-yl]oxy]butane-2,3-diol.

Molecular Properties

Compound Name(2S,3S)-1,4-bis[[(1R,2S,6S,7S,9R)-4,4,12,12-tetramethyl-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,6]tridecan-7-yl]oxy]butane-2,3-diol
PubChem CID11192762
Molecular FormulaC28H46O14
Molecular Weight606.66 g/mol
Exact Mass606.29
IUPAC Name(2S,3S)-1,4-bis[[(1R,2S,6S,7S,9R)-4,4,12,12-tetramethyl-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,6]tridecan-7-yl]oxy]butane-2,3-diol
SMILESCC1(C)O[C@@H]2[C@H](O1)[C@@H](OC[C@H](O)[C@@H](O)CO[C@H]1O[C@@H]3COC(C)(C)O[C@H]3[C@@H]3OC(C)(C)O[C@H]13)O[C@@H]1COC(C)(C)O[C@@H]21
InChIInChI=1S/C28H46O14/c1-25(2)33-11-15-17(37-25)19-21(41-27(5,6)39-19)23(35-15)31-9-13(29)14(30)10-32-24-22-20(40-28(7,8)42-22)18-16(36-24)12-34-26(3,4)38-18/h13-24,29-30H,9-12H2,1-8H3/t13-,14-,15+,16+,17+,18+,19-,20-,21-,22-,23-,24-/m0/s1
InChIKeyIWNCALGVUGJEEI-NYMCBMKKSA-N
XLogP0.53
TPSA151.22 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.66
LogP ≤ 50.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Analyze (2S,3S)-1,4-bis[[(1R,2S,6S,7S,9R)-4,4,12,12-tetramethyl-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,6]tridecan-7-yl]oxy]butane-2,3-diol 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

2-[[(1R,2S,6S,7S,9R)-4,4,12,12-tetramethyl-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,6]tridecan-7-yl]oxy]ethanol
CID 101335184
(1R,2S,6S,7S,9R)-7-[(2S,3S)-2,3-bis(prop-2-enoxy)-4-[[(1R,2S,6S,7S,9R)-4,4,12,12-tetramethyl-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,6]tridecan-7-yl]oxy]butoxy]-4,4,12,12-tetramethyl-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,6]tridecane
CID 11456696
(1R,2S,6R,7R,9R)-7-methoxy-4,4,12,12-tetramethyl-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,6]tridecane
CID 14077905
7-(2-azidoethoxy)-4,4,12,12-tetramethyl-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,6]tridecane
CID 129207713
(1R,6R,8R)-8-methoxy-4,4,13,13-tetramethyl-3,5,9,12,14-pentaoxatricyclo[8.4.0.02,6]tetradecan-7-ol
CID 71171615
(3aS,6R,6aS)-6-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-4-[1-(2-methylpropoxy)ethoxy]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole
CID 58860262
(3aS,4S,6R,6aS)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-4-(2,2,2-trifluoroethoxy)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole
CID 102120302
(1R,2S,6S,7R,9R)-7-chloro-4,4,12,12-tetramethyl-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,6]tridecane
CID 11808046
(4aR,6R,7R,8R,8aS)-2,2-dimethyl-6-propoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol
CID 174939901
(4R,5R)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-5-[(2R)-3-methyloxiran-2-yl]-1,3-dioxolane
CID 102250343
(4aR,6S,7R,8S,8aS)-6-methoxy-2,2-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol
CID 12897372
(4aR,6S,7S,8R,8aS)-6-methoxy-2,2-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol
CID 71750396

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-1,4-bis[[(1R,2S,6S,7S,9R)-4,4,12,12-tetramethyl-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,6]tridecan-7-yl]oxy]butane-2,3-diol?
The IUPAC name of (2S,3S)-1,4-bis[[(1R,2S,6S,7S,9R)-4,4,12,12-tetramethyl-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,6]tridecan-7-yl]oxy]butane-2,3-diol (CID 11192762) is (2S,3S)-1,4-bis[[(1R,2S,6S,7S,9R)-4,4,12,12-tetramethyl-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,6]tridecan-7-yl]oxy]butane-2,3-diol.
What is the SMILES notation for (2S,3S)-1,4-bis[[(1R,2S,6S,7S,9R)-4,4,12,12-tetramethyl-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,6]tridecan-7-yl]oxy]butane-2,3-diol?
The canonical SMILES for (2S,3S)-1,4-bis[[(1R,2S,6S,7S,9R)-4,4,12,12-tetramethyl-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,6]tridecan-7-yl]oxy]butane-2,3-diol is CC1(C)O[C@@H]2[C@H](O1)[C@@H](OC[C@H](O)[C@@H](O)CO[C@H]1O[C@@H]3COC(C)(C)O[C@H]3[C@@H]3OC(C)(C)O[C@H]13)O[C@@H]1COC(C)(C)O[C@@H]21.
What is the InChIKey of (2S,3S)-1,4-bis[[(1R,2S,6S,7S,9R)-4,4,12,12-tetramethyl-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,6]tridecan-7-yl]oxy]butane-2,3-diol?
The InChIKey is IWNCALGVUGJEEI-NYMCBMKKSA-N. The full InChI is InChI=1S/C28H46O14/c1-25(2)33-11-15-17(37-25)19-21(41-27(5,6)39-19)23(35-15)31-9-13(29)14(30)10-32-24-22-20(40-28(7,8)42-22)18-16(36-24)12-34-26(3,4)38-18/h13-24,29-30H,9-12H2,1-8H3/t13-,14-,15+,16+,17+,18+,19-,20-,21-,22-,23-,24-/m0/s1.
What are the key properties of (2S,3S)-1,4-bis[[(1R,2S,6S,7S,9R)-4,4,12,12-tetramethyl-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,6]tridecan-7-yl]oxy]butane-2,3-diol?
(2S,3S)-1,4-bis[[(1R,2S,6S,7S,9R)-4,4,12,12-tetramethyl-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,6]tridecan-7-yl]oxy]butane-2,3-diol has a molecular weight of 606.66 g/mol, XLogP of 0.53, 7 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-1,4-bis[[(1R,2S,6S,7S,9R)-4,4,12,12-tetramethyl-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,6]tridecan-7-yl]oxy]butane-2,3-diol is sourced from PubChem (CID 11192762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).