(1R,14S)-15,15-dimethyl-12,16,18-trioxahexacyclo[12.12.0.02,11.03,8.017,26.019,24]hexacosa-2(11),3,5,7,9,17(26),19,21,23-nonaen-25-one

C25H20O4 — CID 11222838

IUPAC(1R,14S)-15,15-dimethyl-12,16,18-trioxahexacyclo[12.12.0.02,11.03,8.017,26.019,24]hexacosa-2(11),3,5,7,9,17(26),19,21,23-nonaen-25-one
SMILESCC1(C)Oc2oc3ccccc3c(=O)c2[C@H]2c3c(ccc4ccccc34)OC[C@H]21
InChIInChI=1S/C25H20O4/c1-25(2)17-13-27-19-12-11-14-7-3-4-8-15(14)20(19)21(17)22-23(26)16-9-5-6-10-18(16)28-24(22)29-25/h3-12,17,21H,13H2,1-2H3/t17-,21-/m1/s1
InChIKeyZIBUGSZJXLCSML-DYESRHJHSA-N
MW384.43 g/mol
LogP5.26
Rot. Bonds

About (1R,14S)-15,15-dimethyl-12,16,18-trioxahexacyclo[12.12.0.02,11.03,8.017,26.019,24]hexacosa-2(11),3,5,7,9,17(26),19,21,23-nonaen-25-one

(1R,14S)-15,15-dimethyl-12,16,18-trioxahexacyclo[12.12.0.02,11.03,8.017,26.019,24]hexacosa-2(11),3,5,7,9,17(26),19,21,23-nonaen-25-one (PubChem CID 11222838) has the molecular formula C25H20O4 and a molecular weight of 384.43 g/mol. Its IUPAC name is (1R,14S)-15,15-dimethyl-12,16,18-trioxahexacyclo[12.12.0.02,11.03,8.017,26.019,24]hexacosa-2(11),3,5,7,9,17(26),19,21,23-nonaen-25-one.

Molecular Properties

Compound Name(1R,14S)-15,15-dimethyl-12,16,18-trioxahexacyclo[12.12.0.02,11.03,8.017,26.019,24]hexacosa-2(11),3,5,7,9,17(26),19,21,23-nonaen-25-one
PubChem CID11222838
Molecular FormulaC25H20O4
Molecular Weight384.43 g/mol
Exact Mass384.14
IUPAC Name(1R,14S)-15,15-dimethyl-12,16,18-trioxahexacyclo[12.12.0.02,11.03,8.017,26.019,24]hexacosa-2(11),3,5,7,9,17(26),19,21,23-nonaen-25-one
SMILESCC1(C)Oc2oc3ccccc3c(=O)c2[C@H]2c3c(ccc4ccccc34)OC[C@H]21
InChIInChI=1S/C25H20O4/c1-25(2)17-13-27-19-12-11-14-7-3-4-8-15(14)20(19)21(17)22-23(26)16-9-5-6-10-18(16)28-24(22)29-25/h3-12,17,21H,13H2,1-2H3/t17-,21-/m1/s1
InChIKeyZIBUGSZJXLCSML-DYESRHJHSA-N
XLogP5.26
TPSA48.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.43
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (1R,14S)-15,15-dimethyl-12,16,18-trioxahexacyclo[12.12.0.02,11.03,8.017,26.019,24]hexacosa-2(11),3,5,7,9,17(26),19,21,23-nonaen-25-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,14S)-15,15-dimethyl-12,16,18-trioxahexacyclo[12.12.0.02,11.03,8.017,26.019,24]hexacosa-2(11),3,5,7,9,17(26),19,21,23-nonaen-25-one?
The IUPAC name of (1R,14S)-15,15-dimethyl-12,16,18-trioxahexacyclo[12.12.0.02,11.03,8.017,26.019,24]hexacosa-2(11),3,5,7,9,17(26),19,21,23-nonaen-25-one (CID 11222838) is (1R,14S)-15,15-dimethyl-12,16,18-trioxahexacyclo[12.12.0.02,11.03,8.017,26.019,24]hexacosa-2(11),3,5,7,9,17(26),19,21,23-nonaen-25-one.
What is the SMILES notation for (1R,14S)-15,15-dimethyl-12,16,18-trioxahexacyclo[12.12.0.02,11.03,8.017,26.019,24]hexacosa-2(11),3,5,7,9,17(26),19,21,23-nonaen-25-one?
The canonical SMILES for (1R,14S)-15,15-dimethyl-12,16,18-trioxahexacyclo[12.12.0.02,11.03,8.017,26.019,24]hexacosa-2(11),3,5,7,9,17(26),19,21,23-nonaen-25-one is CC1(C)Oc2oc3ccccc3c(=O)c2[C@H]2c3c(ccc4ccccc34)OC[C@H]21.
What is the InChIKey of (1R,14S)-15,15-dimethyl-12,16,18-trioxahexacyclo[12.12.0.02,11.03,8.017,26.019,24]hexacosa-2(11),3,5,7,9,17(26),19,21,23-nonaen-25-one?
The InChIKey is ZIBUGSZJXLCSML-DYESRHJHSA-N. The full InChI is InChI=1S/C25H20O4/c1-25(2)17-13-27-19-12-11-14-7-3-4-8-15(14)20(19)21(17)22-23(26)16-9-5-6-10-18(16)28-24(22)29-25/h3-12,17,21H,13H2,1-2H3/t17-,21-/m1/s1.
What are the key properties of (1R,14S)-15,15-dimethyl-12,16,18-trioxahexacyclo[12.12.0.02,11.03,8.017,26.019,24]hexacosa-2(11),3,5,7,9,17(26),19,21,23-nonaen-25-one?
(1R,14S)-15,15-dimethyl-12,16,18-trioxahexacyclo[12.12.0.02,11.03,8.017,26.019,24]hexacosa-2(11),3,5,7,9,17(26),19,21,23-nonaen-25-one has a molecular weight of 384.43 g/mol, XLogP of 5.26, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,14S)-15,15-dimethyl-12,16,18-trioxahexacyclo[12.12.0.02,11.03,8.017,26.019,24]hexacosa-2(11),3,5,7,9,17(26),19,21,23-nonaen-25-one is sourced from PubChem (CID 11222838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).