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]hexane-1,4-diol

C17H30O7 — CID 14540683

IUPAC6-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]hexane-1,4-diol
SMILESCC1(C)O[C@H]2[C@@H](O1)[C@@H](CCC(O)CCCO)O[C@@H]1OC(C)(C)O[C@@H]12
InChIInChI=1S/C17H30O7/c1-16(2)21-12-11(8-7-10(19)6-5-9-18)20-15-14(13(12)22-16)23-17(3,4)24-15/h10-15,18-19H,5-9H2,1-4H3/t10?,11-,12+,13+,14-,15-/m1/s1
InChIKeyXEJHFYSVEUXMQZ-SJTNETKUSA-N
MW346.42 g/mol
LogP1.30
Rot. Bonds6

About 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]hexane-1,4-diol

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]hexane-1,4-diol (PubChem CID 14540683) has the molecular formula C17H30O7 and a molecular weight of 346.42 g/mol. Its IUPAC name is 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]hexane-1,4-diol.

Molecular Properties

Compound Name6-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]hexane-1,4-diol
PubChem CID14540683
Molecular FormulaC17H30O7
Molecular Weight346.42 g/mol
Exact Mass346.20
IUPAC Name6-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]hexane-1,4-diol
SMILESCC1(C)O[C@H]2[C@@H](O1)[C@@H](CCC(O)CCCO)O[C@@H]1OC(C)(C)O[C@@H]12
InChIInChI=1S/C17H30O7/c1-16(2)21-12-11(8-7-10(19)6-5-9-18)20-15-14(13(12)22-16)23-17(3,4)24-15/h10-15,18-19H,5-9H2,1-4H3/t10?,11-,12+,13+,14-,15-/m1/s1
InChIKeyXEJHFYSVEUXMQZ-SJTNETKUSA-N
XLogP1.30
TPSA86.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.42
LogP ≤ 51.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 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]hexane-1,4-diol with MolForge

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Related Compounds

[(1S,2R,6S,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methanol
CID 7057262
[(1S,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methanol
CID 54200046
[(2S,8S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methanol
CID 58013640
[(1R,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methanol
CID 70451170
[(1R,2S,6R,8S,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methanol
CID 97399157
[(1R,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methanol
CID 7057909
[(6R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methanol
CID 70795288
[(1S,6R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methanol
CID 70793572
[(1R,8S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methanol
CID 67476439
(2R)-1-[(3aR,5R,6R,6aR)-5-(3-hydroxypropyl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]propan-2-ol
CID 10038235
1,3-bis[[(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]propan-2-ol
CID 102472736
3-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]propanoic acid
CID 11822779

Frequently Asked Questions

What is the IUPAC name of 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]hexane-1,4-diol?
The IUPAC name of 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]hexane-1,4-diol (CID 14540683) is 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]hexane-1,4-diol.
What is the SMILES notation for 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]hexane-1,4-diol?
The canonical SMILES for 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]hexane-1,4-diol is CC1(C)O[C@H]2[C@@H](O1)[C@@H](CCC(O)CCCO)O[C@@H]1OC(C)(C)O[C@@H]12.
What is the InChIKey of 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]hexane-1,4-diol?
The InChIKey is XEJHFYSVEUXMQZ-SJTNETKUSA-N. The full InChI is InChI=1S/C17H30O7/c1-16(2)21-12-11(8-7-10(19)6-5-9-18)20-15-14(13(12)22-16)23-17(3,4)24-15/h10-15,18-19H,5-9H2,1-4H3/t10?,11-,12+,13+,14-,15-/m1/s1.
What are the key properties of 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]hexane-1,4-diol?
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]hexane-1,4-diol has a molecular weight of 346.42 g/mol, XLogP of 1.30, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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]hexane-1,4-diol is sourced from PubChem (CID 14540683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).