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

C27H34O9S — CID 10530369

IUPAC2-[3-[2-[[(1R,2S,6S,7R,9R)-4,4,12,12-tetramethyl-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,6]tridecan-7-yl]oxy]phenyl]phenyl]ethyl methanesulfonate
SMILESCC1(C)O[C@@H]2[C@H](O1)[C@@H](Oc1ccccc1-c1cccc(CCOS(C)(=O)=O)c1)O[C@@H]1COC(C)(C)O[C@@H]21
InChIInChI=1S/C27H34O9S/c1-26(2)30-16-21-22(34-26)23-24(36-27(3,4)35-23)25(33-21)32-20-12-7-6-11-19(20)18-10-8-9-17(15-18)13-14-31-37(5,28)29/h6-12,15,21-25H,13-14,16H2,1-5H3/t21-,22-,23+,24+,25+/m1/s1
InChIKeyDXOJFFVTUVGRHP-VAFBSOEGSA-N
MW534.63 g/mol
LogP3.65
Rot. Bonds7

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

2-[3-[2-[[(1R,2S,6S,7R,9R)-4,4,12,12-tetramethyl-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,6]tridecan-7-yl]oxy]phenyl]phenyl]ethyl methanesulfonate (PubChem CID 10530369) has the molecular formula C27H34O9S and a molecular weight of 534.63 g/mol. Its IUPAC name is 2-[3-[2-[[(1R,2S,6S,7R,9R)-4,4,12,12-tetramethyl-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,6]tridecan-7-yl]oxy]phenyl]phenyl]ethyl methanesulfonate.

Molecular Properties

Compound Name2-[3-[2-[[(1R,2S,6S,7R,9R)-4,4,12,12-tetramethyl-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,6]tridecan-7-yl]oxy]phenyl]phenyl]ethyl methanesulfonate
PubChem CID10530369
Molecular FormulaC27H34O9S
Molecular Weight534.63 g/mol
Exact Mass534.19
IUPAC Name2-[3-[2-[[(1R,2S,6S,7R,9R)-4,4,12,12-tetramethyl-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,6]tridecan-7-yl]oxy]phenyl]phenyl]ethyl methanesulfonate
SMILESCC1(C)O[C@@H]2[C@H](O1)[C@@H](Oc1ccccc1-c1cccc(CCOS(C)(=O)=O)c1)O[C@@H]1COC(C)(C)O[C@@H]21
InChIInChI=1S/C27H34O9S/c1-26(2)30-16-21-22(34-26)23-24(36-27(3,4)35-23)25(33-21)32-20-12-7-6-11-19(20)18-10-8-9-17(15-18)13-14-31-37(5,28)29/h6-12,15,21-25H,13-14,16H2,1-5H3/t21-,22-,23+,24+,25+/m1/s1
InChIKeyDXOJFFVTUVGRHP-VAFBSOEGSA-N
XLogP3.65
TPSA98.75 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.63
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze 2-[3-[2-[[(1R,2S,6S,7R,9R)-4,4,12,12-tetramethyl-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,6]tridecan-7-yl]oxy]phenyl]phenyl]ethyl methanesulfonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-[[(1R,2S,6S,7R,9R)-4,4,12,12-tetramethyl-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,6]tridecan-7-yl]oxy]phenyl]phenyl]ethyl methanesulfonate?
The IUPAC name of 2-[3-[2-[[(1R,2S,6S,7R,9R)-4,4,12,12-tetramethyl-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,6]tridecan-7-yl]oxy]phenyl]phenyl]ethyl methanesulfonate (CID 10530369) is 2-[3-[2-[[(1R,2S,6S,7R,9R)-4,4,12,12-tetramethyl-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,6]tridecan-7-yl]oxy]phenyl]phenyl]ethyl methanesulfonate.
What is the SMILES notation for 2-[3-[2-[[(1R,2S,6S,7R,9R)-4,4,12,12-tetramethyl-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,6]tridecan-7-yl]oxy]phenyl]phenyl]ethyl methanesulfonate?
The canonical SMILES for 2-[3-[2-[[(1R,2S,6S,7R,9R)-4,4,12,12-tetramethyl-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,6]tridecan-7-yl]oxy]phenyl]phenyl]ethyl methanesulfonate is CC1(C)O[C@@H]2[C@H](O1)[C@@H](Oc1ccccc1-c1cccc(CCOS(C)(=O)=O)c1)O[C@@H]1COC(C)(C)O[C@@H]21.
What is the InChIKey of 2-[3-[2-[[(1R,2S,6S,7R,9R)-4,4,12,12-tetramethyl-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,6]tridecan-7-yl]oxy]phenyl]phenyl]ethyl methanesulfonate?
The InChIKey is DXOJFFVTUVGRHP-VAFBSOEGSA-N. The full InChI is InChI=1S/C27H34O9S/c1-26(2)30-16-21-22(34-26)23-24(36-27(3,4)35-23)25(33-21)32-20-12-7-6-11-19(20)18-10-8-9-17(15-18)13-14-31-37(5,28)29/h6-12,15,21-25H,13-14,16H2,1-5H3/t21-,22-,23+,24+,25+/m1/s1.
What are the key properties of 2-[3-[2-[[(1R,2S,6S,7R,9R)-4,4,12,12-tetramethyl-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,6]tridecan-7-yl]oxy]phenyl]phenyl]ethyl methanesulfonate?
2-[3-[2-[[(1R,2S,6S,7R,9R)-4,4,12,12-tetramethyl-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,6]tridecan-7-yl]oxy]phenyl]phenyl]ethyl methanesulfonate has a molecular weight of 534.63 g/mol, XLogP of 3.65, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-[[(1R,2S,6S,7R,9R)-4,4,12,12-tetramethyl-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,6]tridecan-7-yl]oxy]phenyl]phenyl]ethyl methanesulfonate is sourced from PubChem (CID 10530369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).