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

C27H44O13 — CID 102472736

IUPAC1,3-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
SMILESCC1(C)O[C@H]2[C@@H](O1)[C@@H](COCC(O)COC[C@H]1O[C@@H]3OC(C)(C)O[C@@H]3[C@H]3OC(C)(C)O[C@H]31)O[C@@H]1OC(C)(C)O[C@@H]12
InChIInChI=1S/C27H44O13/c1-24(2)33-16-14(31-22-20(18(16)35-24)37-26(5,6)39-22)11-29-9-13(28)10-30-12-15-17-19(36-25(3,4)34-17)21-23(32-15)40-27(7,8)38-21/h13-23,28H,9-12H2,1-8H3/t14-,15-,16+,17+,18+,19+,20-,21-,22-,23-/m1/s1
InChIKeyCXBFCEJJPQCDQW-XGLSNRBDSA-N
MW576.64 g/mol
LogP1.17
Rot. Bonds8

About 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

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 (PubChem CID 102472736) has the molecular formula C27H44O13 and a molecular weight of 576.64 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1,3-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
PubChem CID102472736
Molecular FormulaC27H44O13
Molecular Weight576.64 g/mol
Exact Mass576.28
IUPAC Name1,3-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
SMILESCC1(C)O[C@H]2[C@@H](O1)[C@@H](COCC(O)COC[C@H]1O[C@@H]3OC(C)(C)O[C@@H]3[C@H]3OC(C)(C)O[C@H]31)O[C@@H]1OC(C)(C)O[C@@H]12
InChIInChI=1S/C27H44O13/c1-24(2)33-16-14(31-22-20(18(16)35-24)37-26(5,6)39-22)11-29-9-13(28)10-30-12-15-17-19(36-25(3,4)34-17)21-23(32-15)40-27(7,8)38-21/h13-23,28H,9-12H2,1-8H3/t14-,15-,16+,17+,18+,19+,20-,21-,22-,23-/m1/s1
InChIKeyCXBFCEJJPQCDQW-XGLSNRBDSA-N
XLogP1.17
TPSA130.99 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.64
LogP ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Analyze 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 with MolForge

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Related Compounds

(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-8-(propoxymethyl)-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane
CID 7014196
(1S,2R,6S,8R,9R)-4,4,11,11-tetramethyl-8-(propoxymethyl)-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane
CID 7387998
1-[2-(dodecylamino)ethylamino]-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]methoxy]propan-2-ol
CID 127029289
(1S,2R,6R,8S,9R)-4,4,11,11-tetramethyl-8-(3-methylbutoxymethyl)-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane
CID 100509606
(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
(2R,6R,8R)-8-(methoxymethyl)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane
CID 134973745
(1S,2R,6R,8S,9R)-4,4,11,11-tetramethyl-8-(octadecoxymethyl)-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane
CID 98392314
(1S,2R,6R,9S)-4,4,11,11-tetramethyl-8-(undecoxymethyl)-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane
CID 6617429
(6R,9S)-8-(4-iodobutoxymethyl)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane
CID 135016588
8-(dodecoxymethyl)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane
CID 3637356
[(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
[(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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1(C)O[C@H]2[C@@H](O1)[C@@H](COCC(O)COC[C@H]1O[C@@H]3OC(C)(C)O[C@@H]3[C@H]3OC(C)(C)O[C@H]31)O[C@@H]1OC(C)(C)O[C@@H]12.
What is the InChIKey of 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?
The InChIKey is CXBFCEJJPQCDQW-XGLSNRBDSA-N. The full InChI is InChI=1S/C27H44O13/c1-24(2)33-16-14(31-22-20(18(16)35-24)37-26(5,6)39-22)11-29-9-13(28)10-30-12-15-17-19(36-25(3,4)34-17)21-23(32-15)40-27(7,8)38-21/h13-23,28H,9-12H2,1-8H3/t14-,15-,16+,17+,18+,19+,20-,21-,22-,23-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 576.64 g/mol, XLogP of 1.17, 8 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 102472736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).