1-[(2R,5S,6R)-5-methyl-6-propan-2-yl-2-(2,2,2-triphenylethoxy)oxan-2-yl]propan-2-one

C32H38O3 — CID 14138991

IUPAC1-[(2R,5S,6R)-5-methyl-6-propan-2-yl-2-(2,2,2-triphenylethoxy)oxan-2-yl]propan-2-one
SMILESCC(=O)C[C@@]1(OCC(c2ccccc2)(c2ccccc2)c2ccccc2)CC[C@H](C)[C@@H](C(C)C)O1
InChIInChI=1S/C32H38O3/c1-24(2)30-25(3)20-21-31(35-30,22-26(4)33)34-23-32(27-14-8-5-9-15-27,28-16-10-6-11-17-28)29-18-12-7-13-19-29/h5-19,24-25,30H,20-23H2,1-4H3/t25-,30+,31+/m0/s1
InChIKeyDDCQVLPPAMJPHZ-WXKJZWBCSA-N
MW470.65 g/mol
LogP7.18
Rot. Bonds9

About 1-[(2R,5S,6R)-5-methyl-6-propan-2-yl-2-(2,2,2-triphenylethoxy)oxan-2-yl]propan-2-one

1-[(2R,5S,6R)-5-methyl-6-propan-2-yl-2-(2,2,2-triphenylethoxy)oxan-2-yl]propan-2-one (PubChem CID 14138991) has the molecular formula C32H38O3 and a molecular weight of 470.65 g/mol. Its IUPAC name is 1-[(2R,5S,6R)-5-methyl-6-propan-2-yl-2-(2,2,2-triphenylethoxy)oxan-2-yl]propan-2-one.

Molecular Properties

Compound Name1-[(2R,5S,6R)-5-methyl-6-propan-2-yl-2-(2,2,2-triphenylethoxy)oxan-2-yl]propan-2-one
PubChem CID14138991
Molecular FormulaC32H38O3
Molecular Weight470.65 g/mol
Exact Mass470.28
IUPAC Name1-[(2R,5S,6R)-5-methyl-6-propan-2-yl-2-(2,2,2-triphenylethoxy)oxan-2-yl]propan-2-one
SMILESCC(=O)C[C@@]1(OCC(c2ccccc2)(c2ccccc2)c2ccccc2)CC[C@H](C)[C@@H](C(C)C)O1
InChIInChI=1S/C32H38O3/c1-24(2)30-25(3)20-21-31(35-30,22-26(4)33)34-23-32(27-14-8-5-9-15-27,28-16-10-6-11-17-28)29-18-12-7-13-19-29/h5-19,24-25,30H,20-23H2,1-4H3/t25-,30+,31+/m0/s1
InChIKeyDDCQVLPPAMJPHZ-WXKJZWBCSA-N
XLogP7.18
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.65
LogP ≤ 57.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(2R,5S,6R)-5-methyl-6-propan-2-yl-2-(2,2,2-triphenylethoxy)oxan-2-yl]propan-2-one?
The IUPAC name of 1-[(2R,5S,6R)-5-methyl-6-propan-2-yl-2-(2,2,2-triphenylethoxy)oxan-2-yl]propan-2-one (CID 14138991) is 1-[(2R,5S,6R)-5-methyl-6-propan-2-yl-2-(2,2,2-triphenylethoxy)oxan-2-yl]propan-2-one.
What is the SMILES notation for 1-[(2R,5S,6R)-5-methyl-6-propan-2-yl-2-(2,2,2-triphenylethoxy)oxan-2-yl]propan-2-one?
The canonical SMILES for 1-[(2R,5S,6R)-5-methyl-6-propan-2-yl-2-(2,2,2-triphenylethoxy)oxan-2-yl]propan-2-one is CC(=O)C[C@@]1(OCC(c2ccccc2)(c2ccccc2)c2ccccc2)CC[C@H](C)[C@@H](C(C)C)O1.
What is the InChIKey of 1-[(2R,5S,6R)-5-methyl-6-propan-2-yl-2-(2,2,2-triphenylethoxy)oxan-2-yl]propan-2-one?
The InChIKey is DDCQVLPPAMJPHZ-WXKJZWBCSA-N. The full InChI is InChI=1S/C32H38O3/c1-24(2)30-25(3)20-21-31(35-30,22-26(4)33)34-23-32(27-14-8-5-9-15-27,28-16-10-6-11-17-28)29-18-12-7-13-19-29/h5-19,24-25,30H,20-23H2,1-4H3/t25-,30+,31+/m0/s1.
What are the key properties of 1-[(2R,5S,6R)-5-methyl-6-propan-2-yl-2-(2,2,2-triphenylethoxy)oxan-2-yl]propan-2-one?
1-[(2R,5S,6R)-5-methyl-6-propan-2-yl-2-(2,2,2-triphenylethoxy)oxan-2-yl]propan-2-one has a molecular weight of 470.65 g/mol, XLogP of 7.18, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,5S,6R)-5-methyl-6-propan-2-yl-2-(2,2,2-triphenylethoxy)oxan-2-yl]propan-2-one is sourced from PubChem (CID 14138991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).