dipropan-2-yl (1R,2S,3R,4S,11R)-pentacyclo[9.6.0.01,4.05,10.012,17]heptadeca-5,7,9,12,14,16-hexaene-2,3-dicarboxylate

C25H26O4 — CID 11862061

IUPACdipropan-2-yl (1R,2S,3R,4S,11R)-pentacyclo[9.6.0.01,4.05,10.012,17]heptadeca-5,7,9,12,14,16-hexaene-2,3-dicarboxylate
SMILESCC(C)OC(=O)[C@@H]1[C@H]2c3ccccc3[C@@H]3c4ccccc4[C@@]32[C@H]1C(=O)OC(C)C
InChIInChI=1S/C25H26O4/c1-13(2)28-23(26)19-21-16-10-6-5-9-15(16)20-17-11-7-8-12-18(17)25(20,21)22(19)24(27)29-14(3)4/h5-14,19-22H,1-4H3/t19-,20-,21-,22-,25-/m1/s1
InChIKeyFCIKFEZCAYHCKX-ANOZEODCSA-N
MW390.48 g/mol
LogP4.32
Rot. Bonds4

About dipropan-2-yl (1R,2S,3R,4S,11R)-pentacyclo[9.6.0.01,4.05,10.012,17]heptadeca-5,7,9,12,14,16-hexaene-2,3-dicarboxylate

dipropan-2-yl (1R,2S,3R,4S,11R)-pentacyclo[9.6.0.01,4.05,10.012,17]heptadeca-5,7,9,12,14,16-hexaene-2,3-dicarboxylate (PubChem CID 11862061) has the molecular formula C25H26O4 and a molecular weight of 390.48 g/mol. Its IUPAC name is dipropan-2-yl (1R,2S,3R,4S,11R)-pentacyclo[9.6.0.01,4.05,10.012,17]heptadeca-5,7,9,12,14,16-hexaene-2,3-dicarboxylate.

Molecular Properties

Compound Namedipropan-2-yl (1R,2S,3R,4S,11R)-pentacyclo[9.6.0.01,4.05,10.012,17]heptadeca-5,7,9,12,14,16-hexaene-2,3-dicarboxylate
PubChem CID11862061
Molecular FormulaC25H26O4
Molecular Weight390.48 g/mol
Exact Mass390.18
IUPAC Namedipropan-2-yl (1R,2S,3R,4S,11R)-pentacyclo[9.6.0.01,4.05,10.012,17]heptadeca-5,7,9,12,14,16-hexaene-2,3-dicarboxylate
SMILESCC(C)OC(=O)[C@@H]1[C@H]2c3ccccc3[C@@H]3c4ccccc4[C@@]32[C@H]1C(=O)OC(C)C
InChIInChI=1S/C25H26O4/c1-13(2)28-23(26)19-21-16-10-6-5-9-15(16)20-17-11-7-8-12-18(17)25(20,21)22(19)24(27)29-14(3)4/h5-14,19-22H,1-4H3/t19-,20-,21-,22-,25-/m1/s1
InChIKeyFCIKFEZCAYHCKX-ANOZEODCSA-N
XLogP4.32
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.48
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze dipropan-2-yl (1R,2S,3R,4S,11R)-pentacyclo[9.6.0.01,4.05,10.012,17]heptadeca-5,7,9,12,14,16-hexaene-2,3-dicarboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of dipropan-2-yl (1R,2S,3R,4S,11R)-pentacyclo[9.6.0.01,4.05,10.012,17]heptadeca-5,7,9,12,14,16-hexaene-2,3-dicarboxylate?
The IUPAC name of dipropan-2-yl (1R,2S,3R,4S,11R)-pentacyclo[9.6.0.01,4.05,10.012,17]heptadeca-5,7,9,12,14,16-hexaene-2,3-dicarboxylate (CID 11862061) is dipropan-2-yl (1R,2S,3R,4S,11R)-pentacyclo[9.6.0.01,4.05,10.012,17]heptadeca-5,7,9,12,14,16-hexaene-2,3-dicarboxylate.
What is the SMILES notation for dipropan-2-yl (1R,2S,3R,4S,11R)-pentacyclo[9.6.0.01,4.05,10.012,17]heptadeca-5,7,9,12,14,16-hexaene-2,3-dicarboxylate?
The canonical SMILES for dipropan-2-yl (1R,2S,3R,4S,11R)-pentacyclo[9.6.0.01,4.05,10.012,17]heptadeca-5,7,9,12,14,16-hexaene-2,3-dicarboxylate is CC(C)OC(=O)[C@@H]1[C@H]2c3ccccc3[C@@H]3c4ccccc4[C@@]32[C@H]1C(=O)OC(C)C.
What is the InChIKey of dipropan-2-yl (1R,2S,3R,4S,11R)-pentacyclo[9.6.0.01,4.05,10.012,17]heptadeca-5,7,9,12,14,16-hexaene-2,3-dicarboxylate?
The InChIKey is FCIKFEZCAYHCKX-ANOZEODCSA-N. The full InChI is InChI=1S/C25H26O4/c1-13(2)28-23(26)19-21-16-10-6-5-9-15(16)20-17-11-7-8-12-18(17)25(20,21)22(19)24(27)29-14(3)4/h5-14,19-22H,1-4H3/t19-,20-,21-,22-,25-/m1/s1.
What are the key properties of dipropan-2-yl (1R,2S,3R,4S,11R)-pentacyclo[9.6.0.01,4.05,10.012,17]heptadeca-5,7,9,12,14,16-hexaene-2,3-dicarboxylate?
dipropan-2-yl (1R,2S,3R,4S,11R)-pentacyclo[9.6.0.01,4.05,10.012,17]heptadeca-5,7,9,12,14,16-hexaene-2,3-dicarboxylate has a molecular weight of 390.48 g/mol, XLogP of 4.32, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dipropan-2-yl (1R,2S,3R,4S,11R)-pentacyclo[9.6.0.01,4.05,10.012,17]heptadeca-5,7,9,12,14,16-hexaene-2,3-dicarboxylate is sourced from PubChem (CID 11862061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).