2-[[3,7-bis(2,4,4-trimethylpentan-2-yl)benzo[d][1,3,6,2]benzodioxathiaphosphocin-11-yl]-(2-hydroxyethyl)amino]ethanol

C32H50NO4PS — CID 70540593

IUPAC2-[[3,7-bis(2,4,4-trimethylpentan-2-yl)benzo[d][1,3,6,2]benzodioxathiaphosphocin-11-yl]-(2-hydroxyethyl)amino]ethanol
SMILESCC(C)(C)CC(C)(C)c1ccc2c(c1)Sc1cc(C(C)(C)CC(C)(C)C)ccc1OP(N(CCO)CCO)O2
InChIInChI=1S/C32H50NO4PS/c1-29(2,3)21-31(7,8)23-11-13-25-27(19-23)39-28-20-24(32(9,10)22-30(4,5)6)12-14-26(28)37-38(36-25)33(15-17-34)16-18-35/h11-14,19-20,34-35H,15-18,21-22H2,1-10H3
InChIKeyYCNOJYSUQLIKQZ-UHFFFAOYSA-N
MW575.80 g/mol
LogP8.55
Rot. Bonds9

About 2-[[3,7-bis(2,4,4-trimethylpentan-2-yl)benzo[d][1,3,6,2]benzodioxathiaphosphocin-11-yl]-(2-hydroxyethyl)amino]ethanol

2-[[3,7-bis(2,4,4-trimethylpentan-2-yl)benzo[d][1,3,6,2]benzodioxathiaphosphocin-11-yl]-(2-hydroxyethyl)amino]ethanol (PubChem CID 70540593) has the molecular formula C32H50NO4PS and a molecular weight of 575.80 g/mol. Its IUPAC name is 2-[[3,7-bis(2,4,4-trimethylpentan-2-yl)benzo[d][1,3,6,2]benzodioxathiaphosphocin-11-yl]-(2-hydroxyethyl)amino]ethanol.

Molecular Properties

Compound Name2-[[3,7-bis(2,4,4-trimethylpentan-2-yl)benzo[d][1,3,6,2]benzodioxathiaphosphocin-11-yl]-(2-hydroxyethyl)amino]ethanol
PubChem CID70540593
Molecular FormulaC32H50NO4PS
Molecular Weight575.80 g/mol
Exact Mass575.32
IUPAC Name2-[[3,7-bis(2,4,4-trimethylpentan-2-yl)benzo[d][1,3,6,2]benzodioxathiaphosphocin-11-yl]-(2-hydroxyethyl)amino]ethanol
SMILESCC(C)(C)CC(C)(C)c1ccc2c(c1)Sc1cc(C(C)(C)CC(C)(C)C)ccc1OP(N(CCO)CCO)O2
InChIInChI=1S/C32H50NO4PS/c1-29(2,3)21-31(7,8)23-11-13-25-27(19-23)39-28-20-24(32(9,10)22-30(4,5)6)12-14-26(28)37-38(36-25)33(15-17-34)16-18-35/h11-14,19-20,34-35H,15-18,21-22H2,1-10H3
InChIKeyYCNOJYSUQLIKQZ-UHFFFAOYSA-N
XLogP8.55
TPSA62.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.80
LogP ≤ 58.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[3,7-bis(2,4,4-trimethylpentan-2-yl)benzo[d][1,3,6,2]benzodioxathiaphosphocin-11-yl]-(2-hydroxyethyl)amino]ethanol?
The IUPAC name of 2-[[3,7-bis(2,4,4-trimethylpentan-2-yl)benzo[d][1,3,6,2]benzodioxathiaphosphocin-11-yl]-(2-hydroxyethyl)amino]ethanol (CID 70540593) is 2-[[3,7-bis(2,4,4-trimethylpentan-2-yl)benzo[d][1,3,6,2]benzodioxathiaphosphocin-11-yl]-(2-hydroxyethyl)amino]ethanol.
What is the SMILES notation for 2-[[3,7-bis(2,4,4-trimethylpentan-2-yl)benzo[d][1,3,6,2]benzodioxathiaphosphocin-11-yl]-(2-hydroxyethyl)amino]ethanol?
The canonical SMILES for 2-[[3,7-bis(2,4,4-trimethylpentan-2-yl)benzo[d][1,3,6,2]benzodioxathiaphosphocin-11-yl]-(2-hydroxyethyl)amino]ethanol is CC(C)(C)CC(C)(C)c1ccc2c(c1)Sc1cc(C(C)(C)CC(C)(C)C)ccc1OP(N(CCO)CCO)O2.
What is the InChIKey of 2-[[3,7-bis(2,4,4-trimethylpentan-2-yl)benzo[d][1,3,6,2]benzodioxathiaphosphocin-11-yl]-(2-hydroxyethyl)amino]ethanol?
The InChIKey is YCNOJYSUQLIKQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H50NO4PS/c1-29(2,3)21-31(7,8)23-11-13-25-27(19-23)39-28-20-24(32(9,10)22-30(4,5)6)12-14-26(28)37-38(36-25)33(15-17-34)16-18-35/h11-14,19-20,34-35H,15-18,21-22H2,1-10H3.
What are the key properties of 2-[[3,7-bis(2,4,4-trimethylpentan-2-yl)benzo[d][1,3,6,2]benzodioxathiaphosphocin-11-yl]-(2-hydroxyethyl)amino]ethanol?
2-[[3,7-bis(2,4,4-trimethylpentan-2-yl)benzo[d][1,3,6,2]benzodioxathiaphosphocin-11-yl]-(2-hydroxyethyl)amino]ethanol has a molecular weight of 575.80 g/mol, XLogP of 8.55, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3,7-bis(2,4,4-trimethylpentan-2-yl)benzo[d][1,3,6,2]benzodioxathiaphosphocin-11-yl]-(2-hydroxyethyl)amino]ethanol is sourced from PubChem (CID 70540593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).