(1S,2S,7R,9R,13R,17S)-4,15-dimethoxy-2,17-dimethyl-3,11,16-trioxo-10-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-4,14-diene-14-carbaldehyde

C21H24O7 — CID 127040568

IUPAC(1S,2S,7R,9R,13R,17S)-4,15-dimethoxy-2,17-dimethyl-3,11,16-trioxo-10-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-4,14-diene-14-carbaldehyde
SMILESCOC1=CC[C@@H]2C[C@H]3OC(=O)C[C@H]4C(C=O)=C(OC)C(=O)[C@H]([C@@]2(C)C1=O)[C@@]34C
InChIInChI=1S/C21H24O7/c1-20-10(5-6-13(26-3)19(20)25)7-14-21(2)12(8-15(23)28-14)11(9-22)17(27-4)16(24)18(20)21/h6,9-10,12,14,18H,5,7-8H2,1-4H3/t10-,12+,14-,18-,20+,21-/m1/s1
InChIKeyKXHIRQAQWBJGIS-CXKOCEMGSA-N
MW388.42 g/mol
LogP1.75
Rot. Bonds3

About (1S,2S,7R,9R,13R,17S)-4,15-dimethoxy-2,17-dimethyl-3,11,16-trioxo-10-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-4,14-diene-14-carbaldehyde

(1S,2S,7R,9R,13R,17S)-4,15-dimethoxy-2,17-dimethyl-3,11,16-trioxo-10-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-4,14-diene-14-carbaldehyde (PubChem CID 127040568) has the molecular formula C21H24O7 and a molecular weight of 388.42 g/mol. Its IUPAC name is (1S,2S,7R,9R,13R,17S)-4,15-dimethoxy-2,17-dimethyl-3,11,16-trioxo-10-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-4,14-diene-14-carbaldehyde.

Molecular Properties

Compound Name(1S,2S,7R,9R,13R,17S)-4,15-dimethoxy-2,17-dimethyl-3,11,16-trioxo-10-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-4,14-diene-14-carbaldehyde
PubChem CID127040568
Molecular FormulaC21H24O7
Molecular Weight388.42 g/mol
Exact Mass388.15
IUPAC Name(1S,2S,7R,9R,13R,17S)-4,15-dimethoxy-2,17-dimethyl-3,11,16-trioxo-10-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-4,14-diene-14-carbaldehyde
SMILESCOC1=CC[C@@H]2C[C@H]3OC(=O)C[C@H]4C(C=O)=C(OC)C(=O)[C@H]([C@@]2(C)C1=O)[C@@]34C
InChIInChI=1S/C21H24O7/c1-20-10(5-6-13(26-3)19(20)25)7-14-21(2)12(8-15(23)28-14)11(9-22)17(27-4)16(24)18(20)21/h6,9-10,12,14,18H,5,7-8H2,1-4H3/t10-,12+,14-,18-,20+,21-/m1/s1
InChIKeyKXHIRQAQWBJGIS-CXKOCEMGSA-N
XLogP1.75
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.42
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze (1S,2S,7R,9R,13R,17S)-4,15-dimethoxy-2,17-dimethyl-3,11,16-trioxo-10-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-4,14-diene-14-carbaldehyde with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,7R,9R,13R,17S)-4,15-dimethoxy-2,17-dimethyl-3,11,16-trioxo-10-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-4,14-diene-14-carbaldehyde?
The IUPAC name of (1S,2S,7R,9R,13R,17S)-4,15-dimethoxy-2,17-dimethyl-3,11,16-trioxo-10-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-4,14-diene-14-carbaldehyde (CID 127040568) is (1S,2S,7R,9R,13R,17S)-4,15-dimethoxy-2,17-dimethyl-3,11,16-trioxo-10-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-4,14-diene-14-carbaldehyde.
What is the SMILES notation for (1S,2S,7R,9R,13R,17S)-4,15-dimethoxy-2,17-dimethyl-3,11,16-trioxo-10-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-4,14-diene-14-carbaldehyde?
The canonical SMILES for (1S,2S,7R,9R,13R,17S)-4,15-dimethoxy-2,17-dimethyl-3,11,16-trioxo-10-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-4,14-diene-14-carbaldehyde is COC1=CC[C@@H]2C[C@H]3OC(=O)C[C@H]4C(C=O)=C(OC)C(=O)[C@H]([C@@]2(C)C1=O)[C@@]34C.
What is the InChIKey of (1S,2S,7R,9R,13R,17S)-4,15-dimethoxy-2,17-dimethyl-3,11,16-trioxo-10-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-4,14-diene-14-carbaldehyde?
The InChIKey is KXHIRQAQWBJGIS-CXKOCEMGSA-N. The full InChI is InChI=1S/C21H24O7/c1-20-10(5-6-13(26-3)19(20)25)7-14-21(2)12(8-15(23)28-14)11(9-22)17(27-4)16(24)18(20)21/h6,9-10,12,14,18H,5,7-8H2,1-4H3/t10-,12+,14-,18-,20+,21-/m1/s1.
What are the key properties of (1S,2S,7R,9R,13R,17S)-4,15-dimethoxy-2,17-dimethyl-3,11,16-trioxo-10-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-4,14-diene-14-carbaldehyde?
(1S,2S,7R,9R,13R,17S)-4,15-dimethoxy-2,17-dimethyl-3,11,16-trioxo-10-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-4,14-diene-14-carbaldehyde has a molecular weight of 388.42 g/mol, XLogP of 1.75, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,7R,9R,13R,17S)-4,15-dimethoxy-2,17-dimethyl-3,11,16-trioxo-10-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-4,14-diene-14-carbaldehyde is sourced from PubChem (CID 127040568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).