4-(2,10,15-trimethyl-5-phenyl-4,6,14-trioxatetracyclo[8.7.0.02,7.011,15]heptadecan-13-yl)-2H-furan-5-one

C27H34O5 — CID 163319631

IUPAC4-(2,10,15-trimethyl-5-phenyl-4,6,14-trioxatetracyclo[8.7.0.02,7.011,15]heptadecan-13-yl)-2H-furan-5-one
SMILESCC12CCC3C4(C)COC(c5ccccc5)OC4CCC3(C)C1CC(C1=CCOC1=O)O2
InChIInChI=1S/C27H34O5/c1-25-12-10-22-26(2,16-30-24(31-22)17-7-5-4-6-8-17)20(25)9-13-27(3)21(25)15-19(32-27)18-11-14-29-23(18)28/h4-8,11,19-22,24H,9-10,12-16H2,1-3H3
InChIKeyQVABIBOCXNRAJD-UHFFFAOYSA-N
MW438.56 g/mol
LogP4.96
Rot. Bonds2

About 4-(2,10,15-trimethyl-5-phenyl-4,6,14-trioxatetracyclo[8.7.0.02,7.011,15]heptadecan-13-yl)-2H-furan-5-one

4-(2,10,15-trimethyl-5-phenyl-4,6,14-trioxatetracyclo[8.7.0.02,7.011,15]heptadecan-13-yl)-2H-furan-5-one (PubChem CID 163319631) has the molecular formula C27H34O5 and a molecular weight of 438.56 g/mol. Its IUPAC name is 4-(2,10,15-trimethyl-5-phenyl-4,6,14-trioxatetracyclo[8.7.0.02,7.011,15]heptadecan-13-yl)-2H-furan-5-one.

Molecular Properties

Compound Name4-(2,10,15-trimethyl-5-phenyl-4,6,14-trioxatetracyclo[8.7.0.02,7.011,15]heptadecan-13-yl)-2H-furan-5-one
PubChem CID163319631
Molecular FormulaC27H34O5
Molecular Weight438.56 g/mol
Exact Mass438.24
IUPAC Name4-(2,10,15-trimethyl-5-phenyl-4,6,14-trioxatetracyclo[8.7.0.02,7.011,15]heptadecan-13-yl)-2H-furan-5-one
SMILESCC12CCC3C4(C)COC(c5ccccc5)OC4CCC3(C)C1CC(C1=CCOC1=O)O2
InChIInChI=1S/C27H34O5/c1-25-12-10-22-26(2,16-30-24(31-22)17-7-5-4-6-8-17)20(25)9-13-27(3)21(25)15-19(32-27)18-11-14-29-23(18)28/h4-8,11,19-22,24H,9-10,12-16H2,1-3H3
InChIKeyQVABIBOCXNRAJD-UHFFFAOYSA-N
XLogP4.96
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.56
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(2,10,15-trimethyl-5-phenyl-4,6,14-trioxatetracyclo[8.7.0.02,7.011,15]heptadecan-13-yl)-2H-furan-5-one?
The IUPAC name of 4-(2,10,15-trimethyl-5-phenyl-4,6,14-trioxatetracyclo[8.7.0.02,7.011,15]heptadecan-13-yl)-2H-furan-5-one (CID 163319631) is 4-(2,10,15-trimethyl-5-phenyl-4,6,14-trioxatetracyclo[8.7.0.02,7.011,15]heptadecan-13-yl)-2H-furan-5-one.
What is the SMILES notation for 4-(2,10,15-trimethyl-5-phenyl-4,6,14-trioxatetracyclo[8.7.0.02,7.011,15]heptadecan-13-yl)-2H-furan-5-one?
The canonical SMILES for 4-(2,10,15-trimethyl-5-phenyl-4,6,14-trioxatetracyclo[8.7.0.02,7.011,15]heptadecan-13-yl)-2H-furan-5-one is CC12CCC3C4(C)COC(c5ccccc5)OC4CCC3(C)C1CC(C1=CCOC1=O)O2.
What is the InChIKey of 4-(2,10,15-trimethyl-5-phenyl-4,6,14-trioxatetracyclo[8.7.0.02,7.011,15]heptadecan-13-yl)-2H-furan-5-one?
The InChIKey is QVABIBOCXNRAJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34O5/c1-25-12-10-22-26(2,16-30-24(31-22)17-7-5-4-6-8-17)20(25)9-13-27(3)21(25)15-19(32-27)18-11-14-29-23(18)28/h4-8,11,19-22,24H,9-10,12-16H2,1-3H3.
What are the key properties of 4-(2,10,15-trimethyl-5-phenyl-4,6,14-trioxatetracyclo[8.7.0.02,7.011,15]heptadecan-13-yl)-2H-furan-5-one?
4-(2,10,15-trimethyl-5-phenyl-4,6,14-trioxatetracyclo[8.7.0.02,7.011,15]heptadecan-13-yl)-2H-furan-5-one has a molecular weight of 438.56 g/mol, XLogP of 4.96, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,10,15-trimethyl-5-phenyl-4,6,14-trioxatetracyclo[8.7.0.02,7.011,15]heptadecan-13-yl)-2H-furan-5-one is sourced from PubChem (CID 163319631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).