(8R,19S)-10,21-dimethoxy-8,19-dimethyltricyclo[17.3.1.18,12]tetracosa-1(22),9,11,20-tetraene-23,24-dione

C28H40O4 — CID 139039096

IUPAC(8R,19S)-10,21-dimethoxy-8,19-dimethyltricyclo[17.3.1.18,12]tetracosa-1(22),9,11,20-tetraene-23,24-dione
SMILESCOC1=C[C@@]2(C)CCCCCCC3=CC(OC)=C[C@](C)(CCCCCCC(=C1)C2=O)C3=O
InChIInChI=1S/C28H40O4/c1-27-15-11-7-5-10-14-22-18-24(32-4)20-28(2,26(22)30)16-12-8-6-9-13-21(25(27)29)17-23(19-27)31-3/h17-20H,5-16H2,1-4H3/t27-,28+
InChIKeyFBAGFYDSDCJWEK-HNRBIFIRSA-N
MW440.62 g/mol
LogP6.77
Rot. Bonds2

About (8R,19S)-10,21-dimethoxy-8,19-dimethyltricyclo[17.3.1.18,12]tetracosa-1(22),9,11,20-tetraene-23,24-dione

(8R,19S)-10,21-dimethoxy-8,19-dimethyltricyclo[17.3.1.18,12]tetracosa-1(22),9,11,20-tetraene-23,24-dione (PubChem CID 139039096) has the molecular formula C28H40O4 and a molecular weight of 440.62 g/mol. Its IUPAC name is (8R,19S)-10,21-dimethoxy-8,19-dimethyltricyclo[17.3.1.18,12]tetracosa-1(22),9,11,20-tetraene-23,24-dione.

Molecular Properties

Compound Name(8R,19S)-10,21-dimethoxy-8,19-dimethyltricyclo[17.3.1.18,12]tetracosa-1(22),9,11,20-tetraene-23,24-dione
PubChem CID139039096
Molecular FormulaC28H40O4
Molecular Weight440.62 g/mol
Exact Mass440.29
IUPAC Name(8R,19S)-10,21-dimethoxy-8,19-dimethyltricyclo[17.3.1.18,12]tetracosa-1(22),9,11,20-tetraene-23,24-dione
SMILESCOC1=C[C@@]2(C)CCCCCCC3=CC(OC)=C[C@](C)(CCCCCCC(=C1)C2=O)C3=O
InChIInChI=1S/C28H40O4/c1-27-15-11-7-5-10-14-22-18-24(32-4)20-28(2,26(22)30)16-12-8-6-9-13-21(25(27)29)17-23(19-27)31-3/h17-20H,5-16H2,1-4H3/t27-,28+
InChIKeyFBAGFYDSDCJWEK-HNRBIFIRSA-N
XLogP6.77
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.62
LogP ≤ 56.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (8R,19S)-10,21-dimethoxy-8,19-dimethyltricyclo[17.3.1.18,12]tetracosa-1(22),9,11,20-tetraene-23,24-dione?
The IUPAC name of (8R,19S)-10,21-dimethoxy-8,19-dimethyltricyclo[17.3.1.18,12]tetracosa-1(22),9,11,20-tetraene-23,24-dione (CID 139039096) is (8R,19S)-10,21-dimethoxy-8,19-dimethyltricyclo[17.3.1.18,12]tetracosa-1(22),9,11,20-tetraene-23,24-dione.
What is the SMILES notation for (8R,19S)-10,21-dimethoxy-8,19-dimethyltricyclo[17.3.1.18,12]tetracosa-1(22),9,11,20-tetraene-23,24-dione?
The canonical SMILES for (8R,19S)-10,21-dimethoxy-8,19-dimethyltricyclo[17.3.1.18,12]tetracosa-1(22),9,11,20-tetraene-23,24-dione is COC1=C[C@@]2(C)CCCCCCC3=CC(OC)=C[C@](C)(CCCCCCC(=C1)C2=O)C3=O.
What is the InChIKey of (8R,19S)-10,21-dimethoxy-8,19-dimethyltricyclo[17.3.1.18,12]tetracosa-1(22),9,11,20-tetraene-23,24-dione?
The InChIKey is FBAGFYDSDCJWEK-HNRBIFIRSA-N. The full InChI is InChI=1S/C28H40O4/c1-27-15-11-7-5-10-14-22-18-24(32-4)20-28(2,26(22)30)16-12-8-6-9-13-21(25(27)29)17-23(19-27)31-3/h17-20H,5-16H2,1-4H3/t27-,28+.
What are the key properties of (8R,19S)-10,21-dimethoxy-8,19-dimethyltricyclo[17.3.1.18,12]tetracosa-1(22),9,11,20-tetraene-23,24-dione?
(8R,19S)-10,21-dimethoxy-8,19-dimethyltricyclo[17.3.1.18,12]tetracosa-1(22),9,11,20-tetraene-23,24-dione has a molecular weight of 440.62 g/mol, XLogP of 6.77, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,19S)-10,21-dimethoxy-8,19-dimethyltricyclo[17.3.1.18,12]tetracosa-1(22),9,11,20-tetraene-23,24-dione is sourced from PubChem (CID 139039096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).