4-[(11R,14S)-11-methyl-14-propan-2-yl-7,8,15,16-tetraoxadispiro[5.2.59.26]hexadecan-3-yl]phenol

C22H32O5 — CID 87562846

IUPAC4-[(11R,14S)-11-methyl-14-propan-2-yl-7,8,15,16-tetraoxadispiro[5.2.59.26]hexadecan-3-yl]phenol
SMILESCC(C)[C@@H]1CC[C@@H](C)CC12OOC1(CCC(c3ccc(O)cc3)CC1)OO2
InChIInChI=1S/C22H32O5/c1-15(2)20-9-4-16(3)14-22(20)26-24-21(25-27-22)12-10-18(11-13-21)17-5-7-19(23)8-6-17/h5-8,15-16,18,20,23H,4,9-14H2,1-3H3/t16-,18?,20+,21?,22?/m1/s1
InChIKeyRDRFSYZFDLLQOL-SPXLZHQTSA-N
MW376.49 g/mol
LogP5.44
Rot. Bonds2

About 4-[(11R,14S)-11-methyl-14-propan-2-yl-7,8,15,16-tetraoxadispiro[5.2.59.26]hexadecan-3-yl]phenol

4-[(11R,14S)-11-methyl-14-propan-2-yl-7,8,15,16-tetraoxadispiro[5.2.59.26]hexadecan-3-yl]phenol (PubChem CID 87562846) has the molecular formula C22H32O5 and a molecular weight of 376.49 g/mol. Its IUPAC name is 4-[(11R,14S)-11-methyl-14-propan-2-yl-7,8,15,16-tetraoxadispiro[5.2.59.26]hexadecan-3-yl]phenol.

Molecular Properties

Compound Name4-[(11R,14S)-11-methyl-14-propan-2-yl-7,8,15,16-tetraoxadispiro[5.2.59.26]hexadecan-3-yl]phenol
PubChem CID87562846
Molecular FormulaC22H32O5
Molecular Weight376.49 g/mol
Exact Mass376.22
IUPAC Name4-[(11R,14S)-11-methyl-14-propan-2-yl-7,8,15,16-tetraoxadispiro[5.2.59.26]hexadecan-3-yl]phenol
SMILESCC(C)[C@@H]1CC[C@@H](C)CC12OOC1(CCC(c3ccc(O)cc3)CC1)OO2
InChIInChI=1S/C22H32O5/c1-15(2)20-9-4-16(3)14-22(20)26-24-21(25-27-22)12-10-18(11-13-21)17-5-7-19(23)8-6-17/h5-8,15-16,18,20,23H,4,9-14H2,1-3H3/t16-,18?,20+,21?,22?/m1/s1
InChIKeyRDRFSYZFDLLQOL-SPXLZHQTSA-N
XLogP5.44
TPSA57.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.49
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(11R,14S)-11-methyl-14-propan-2-yl-7,8,15,16-tetraoxadispiro[5.2.59.26]hexadecan-3-yl]phenol?
The IUPAC name of 4-[(11R,14S)-11-methyl-14-propan-2-yl-7,8,15,16-tetraoxadispiro[5.2.59.26]hexadecan-3-yl]phenol (CID 87562846) is 4-[(11R,14S)-11-methyl-14-propan-2-yl-7,8,15,16-tetraoxadispiro[5.2.59.26]hexadecan-3-yl]phenol.
What is the SMILES notation for 4-[(11R,14S)-11-methyl-14-propan-2-yl-7,8,15,16-tetraoxadispiro[5.2.59.26]hexadecan-3-yl]phenol?
The canonical SMILES for 4-[(11R,14S)-11-methyl-14-propan-2-yl-7,8,15,16-tetraoxadispiro[5.2.59.26]hexadecan-3-yl]phenol is CC(C)[C@@H]1CC[C@@H](C)CC12OOC1(CCC(c3ccc(O)cc3)CC1)OO2.
What is the InChIKey of 4-[(11R,14S)-11-methyl-14-propan-2-yl-7,8,15,16-tetraoxadispiro[5.2.59.26]hexadecan-3-yl]phenol?
The InChIKey is RDRFSYZFDLLQOL-SPXLZHQTSA-N. The full InChI is InChI=1S/C22H32O5/c1-15(2)20-9-4-16(3)14-22(20)26-24-21(25-27-22)12-10-18(11-13-21)17-5-7-19(23)8-6-17/h5-8,15-16,18,20,23H,4,9-14H2,1-3H3/t16-,18?,20+,21?,22?/m1/s1.
What are the key properties of 4-[(11R,14S)-11-methyl-14-propan-2-yl-7,8,15,16-tetraoxadispiro[5.2.59.26]hexadecan-3-yl]phenol?
4-[(11R,14S)-11-methyl-14-propan-2-yl-7,8,15,16-tetraoxadispiro[5.2.59.26]hexadecan-3-yl]phenol has a molecular weight of 376.49 g/mol, XLogP of 5.44, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(11R,14S)-11-methyl-14-propan-2-yl-7,8,15,16-tetraoxadispiro[5.2.59.26]hexadecan-3-yl]phenol is sourced from PubChem (CID 87562846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).