(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

C34H54O14 — CID 11456696

IUPAC(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
SMILESC=CCO[C@@H](CO[C@H]1O[C@@H]2COC(C)(C)O[C@H]2[C@@H]2OC(C)(C)O[C@H]12)[C@H](CO[C@H]1O[C@@H]2COC(C)(C)O[C@H]2[C@@H]2OC(C)(C)O[C@H]12)OCC=C
InChIInChI=1S/C34H54O14/c1-11-13-35-19(15-37-29-27-25(45-33(7,8)47-27)23-21(41-29)17-39-31(3,4)43-23)20(36-14-12-2)16-38-30-28-26(46-34(9,10)48-28)24-22(42-30)18-40-32(5,6)44-24/h11-12,19-30H,1-2,13-18H2,3-10H3/t19-,20-,21+,22+,23+,24+,25-,26-,27-,28-,29-,30-/m0/s1
InChIKeyKQRVAZIPWAEOAL-UWPRCOQMSA-N
MW686.79 g/mol
LogP2.95
Rot. Bonds13

About (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

(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 (PubChem CID 11456696) has the molecular formula C34H54O14 and a molecular weight of 686.79 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID11456696
Molecular FormulaC34H54O14
Molecular Weight686.79 g/mol
Exact Mass686.35
IUPAC Name(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
SMILESC=CCO[C@@H](CO[C@H]1O[C@@H]2COC(C)(C)O[C@H]2[C@@H]2OC(C)(C)O[C@H]12)[C@H](CO[C@H]1O[C@@H]2COC(C)(C)O[C@H]2[C@@H]2OC(C)(C)O[C@H]12)OCC=C
InChIInChI=1S/C34H54O14/c1-11-13-35-19(15-37-29-27-25(45-33(7,8)47-27)23-21(41-29)17-39-31(3,4)43-23)20(36-14-12-2)16-38-30-28-26(46-34(9,10)48-28)24-22(42-30)18-40-32(5,6)44-24/h11-12,19-30H,1-2,13-18H2,3-10H3/t19-,20-,21+,22+,23+,24+,25-,26-,27-,28-,29-,30-/m0/s1
InChIKeyKQRVAZIPWAEOAL-UWPRCOQMSA-N
XLogP2.95
TPSA129.22 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds13
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500686.79
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C=CCO[C@@H](CO[C@H]1O[C@@H]2COC(C)(C)O[C@H]2[C@@H]2OC(C)(C)O[C@H]12)[C@H](CO[C@H]1O[C@@H]2COC(C)(C)O[C@H]2[C@@H]2OC(C)(C)O[C@H]12)OCC=C.
What is the InChIKey of (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?
The InChIKey is KQRVAZIPWAEOAL-UWPRCOQMSA-N. The full InChI is InChI=1S/C34H54O14/c1-11-13-35-19(15-37-29-27-25(45-33(7,8)47-27)23-21(41-29)17-39-31(3,4)43-23)20(36-14-12-2)16-38-30-28-26(46-34(9,10)48-28)24-22(42-30)18-40-32(5,6)44-24/h11-12,19-30H,1-2,13-18H2,3-10H3/t19-,20-,21+,22+,23+,24+,25-,26-,27-,28-,29-,30-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 686.79 g/mol, XLogP of 2.95, 13 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 11456696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).