1-(3-oxatricyclo[5.5.5.22,5]nonadecan-4-yl)-3-phenylhexan-1-one

C30H46O2 — CID 91227164

IUPAC1-(3-oxatricyclo[5.5.5.22,5]nonadecan-4-yl)-3-phenylhexan-1-one
SMILESCCCC(CC(=O)C1OC2CCC1CC1CCCCCC2CCCCC1)c1ccccc1
InChIInChI=1S/C30H46O2/c1-2-12-26(24-15-8-5-9-16-24)22-28(31)30-27-19-20-29(32-30)25-17-10-3-6-13-23(21-27)14-7-4-11-18-25/h5,8-9,15-16,23,25-27,29-30H,2-4,6-7,10-14,17-22H2,1H3
InChIKeySQFRWWPXKDXOGD-UHFFFAOYSA-N
MW438.70 g/mol
LogP8.24
Rot. Bonds6

About 1-(3-oxatricyclo[5.5.5.22,5]nonadecan-4-yl)-3-phenylhexan-1-one

1-(3-oxatricyclo[5.5.5.22,5]nonadecan-4-yl)-3-phenylhexan-1-one (PubChem CID 91227164) has the molecular formula C30H46O2 and a molecular weight of 438.70 g/mol. Its IUPAC name is 1-(3-oxatricyclo[5.5.5.22,5]nonadecan-4-yl)-3-phenylhexan-1-one.

Molecular Properties

Compound Name1-(3-oxatricyclo[5.5.5.22,5]nonadecan-4-yl)-3-phenylhexan-1-one
PubChem CID91227164
Molecular FormulaC30H46O2
Molecular Weight438.70 g/mol
Exact Mass438.35
IUPAC Name1-(3-oxatricyclo[5.5.5.22,5]nonadecan-4-yl)-3-phenylhexan-1-one
SMILESCCCC(CC(=O)C1OC2CCC1CC1CCCCCC2CCCCC1)c1ccccc1
InChIInChI=1S/C30H46O2/c1-2-12-26(24-15-8-5-9-16-24)22-28(31)30-27-19-20-29(32-30)25-17-10-3-6-13-23(21-27)14-7-4-11-18-25/h5,8-9,15-16,23,25-27,29-30H,2-4,6-7,10-14,17-22H2,1H3
InChIKeySQFRWWPXKDXOGD-UHFFFAOYSA-N
XLogP8.24
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.70
LogP ≤ 58.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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CID 115019
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CID 562087
5-Methoxy-1,7-diphenyl-3-heptanone
CID 5319430
2,5-Cyclohexadiene-1,4-dione, 2,3-dimethoxy-5-(1-phenyl-2-propenyl)-
CID 189985
2H-Pyran-2-acetic acid, tetrahydro-6-(10-phenyldecyl)-, methyl ester
CID 5273615
(2R,4R,6R)-4-hydroxy-2-methoxy-6-(1-phenylprop-2-enyl)cyclohexan-1-one
CID 11448344
(5s)-5-Methoxy-1,7-diphenylhept-3-one
CID 26437440
3-Phenyloxan-4-one
CID 58075264
4-Methoxy-1,6-diphenylhexan-2-one
CID 24881816
6-Methoxy-1,8-diphenyloctan-4-one
CID 24881817
5-Benzyl-3-methoxy-2-propan-2-ylcyclohexa-2,5-diene-1,4-dione
CID 122183880
3-Pentadecanone, 2-hydroxy-2-methyl-7-phenyl-
CID 109338

Frequently Asked Questions

What is the IUPAC name of 1-(3-oxatricyclo[5.5.5.22,5]nonadecan-4-yl)-3-phenylhexan-1-one?
The IUPAC name of 1-(3-oxatricyclo[5.5.5.22,5]nonadecan-4-yl)-3-phenylhexan-1-one (CID 91227164) is 1-(3-oxatricyclo[5.5.5.22,5]nonadecan-4-yl)-3-phenylhexan-1-one.
What is the SMILES notation for 1-(3-oxatricyclo[5.5.5.22,5]nonadecan-4-yl)-3-phenylhexan-1-one?
The canonical SMILES for 1-(3-oxatricyclo[5.5.5.22,5]nonadecan-4-yl)-3-phenylhexan-1-one is CCCC(CC(=O)C1OC2CCC1CC1CCCCCC2CCCCC1)c1ccccc1.
What is the InChIKey of 1-(3-oxatricyclo[5.5.5.22,5]nonadecan-4-yl)-3-phenylhexan-1-one?
The InChIKey is SQFRWWPXKDXOGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H46O2/c1-2-12-26(24-15-8-5-9-16-24)22-28(31)30-27-19-20-29(32-30)25-17-10-3-6-13-23(21-27)14-7-4-11-18-25/h5,8-9,15-16,23,25-27,29-30H,2-4,6-7,10-14,17-22H2,1H3.
What are the key properties of 1-(3-oxatricyclo[5.5.5.22,5]nonadecan-4-yl)-3-phenylhexan-1-one?
1-(3-oxatricyclo[5.5.5.22,5]nonadecan-4-yl)-3-phenylhexan-1-one has a molecular weight of 438.70 g/mol, XLogP of 8.24, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-oxatricyclo[5.5.5.22,5]nonadecan-4-yl)-3-phenylhexan-1-one is sourced from PubChem (CID 91227164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).