[4-[3-[(4,4-dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl)oxy]-3-oxopropyl]phenyl]-diphenylsulfanium

C30H29O7S+ — CID 59378995

IUPAC[4-[3-[(4,4-dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl)oxy]-3-oxopropyl]phenyl]-diphenylsulfanium
SMILESCC1(C)OC2OC3C(OC(=O)CCc4ccc([S+](c5ccccc5)c5ccccc5)cc4)C(=O)OC3C2O1
InChIInChI=1S/C30H29O7S/c1-30(2)36-27-25-24(35-29(27)37-30)26(28(32)34-25)33-23(31)18-15-19-13-16-22(17-14-19)38(20-9-5-3-6-10-20)21-11-7-4-8-12-21/h3-14,16-17,24-27,29H,15,18H2,1-2H3/q+1
InChIKeyIWNCZJZIMFDYRF-UHFFFAOYSA-N
MW533.62 g/mol
LogP4.43
Rot. Bonds7

About [4-[3-[(4,4-dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl)oxy]-3-oxopropyl]phenyl]-diphenylsulfanium

[4-[3-[(4,4-dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl)oxy]-3-oxopropyl]phenyl]-diphenylsulfanium (PubChem CID 59378995) has the molecular formula C30H29O7S+ and a molecular weight of 533.62 g/mol. Its IUPAC name is [4-[3-[(4,4-dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl)oxy]-3-oxopropyl]phenyl]-diphenylsulfanium.

Molecular Properties

Compound Name[4-[3-[(4,4-dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl)oxy]-3-oxopropyl]phenyl]-diphenylsulfanium
PubChem CID59378995
Molecular FormulaC30H29O7S+
Molecular Weight533.62 g/mol
Exact Mass533.16
IUPAC Name[4-[3-[(4,4-dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl)oxy]-3-oxopropyl]phenyl]-diphenylsulfanium
SMILESCC1(C)OC2OC3C(OC(=O)CCc4ccc([S+](c5ccccc5)c5ccccc5)cc4)C(=O)OC3C2O1
InChIInChI=1S/C30H29O7S/c1-30(2)36-27-25-24(35-29(27)37-30)26(28(32)34-25)33-23(31)18-15-19-13-16-22(17-14-19)38(20-9-5-3-6-10-20)21-11-7-4-8-12-21/h3-14,16-17,24-27,29H,15,18H2,1-2H3/q+1
InChIKeyIWNCZJZIMFDYRF-UHFFFAOYSA-N
XLogP4.43
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.62
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[3-[(4,4-dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl)oxy]-3-oxopropyl]phenyl]-diphenylsulfanium?
The IUPAC name of [4-[3-[(4,4-dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl)oxy]-3-oxopropyl]phenyl]-diphenylsulfanium (CID 59378995) is [4-[3-[(4,4-dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl)oxy]-3-oxopropyl]phenyl]-diphenylsulfanium.
What is the SMILES notation for [4-[3-[(4,4-dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl)oxy]-3-oxopropyl]phenyl]-diphenylsulfanium?
The canonical SMILES for [4-[3-[(4,4-dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl)oxy]-3-oxopropyl]phenyl]-diphenylsulfanium is CC1(C)OC2OC3C(OC(=O)CCc4ccc([S+](c5ccccc5)c5ccccc5)cc4)C(=O)OC3C2O1.
What is the InChIKey of [4-[3-[(4,4-dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl)oxy]-3-oxopropyl]phenyl]-diphenylsulfanium?
The InChIKey is IWNCZJZIMFDYRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29O7S/c1-30(2)36-27-25-24(35-29(27)37-30)26(28(32)34-25)33-23(31)18-15-19-13-16-22(17-14-19)38(20-9-5-3-6-10-20)21-11-7-4-8-12-21/h3-14,16-17,24-27,29H,15,18H2,1-2H3/q+1.
What are the key properties of [4-[3-[(4,4-dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl)oxy]-3-oxopropyl]phenyl]-diphenylsulfanium?
[4-[3-[(4,4-dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl)oxy]-3-oxopropyl]phenyl]-diphenylsulfanium has a molecular weight of 533.62 g/mol, XLogP of 4.43, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-[(4,4-dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl)oxy]-3-oxopropyl]phenyl]-diphenylsulfanium is sourced from PubChem (CID 59378995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).