dimethyl (1S,5S,8S,12S,19R,20R)-hexacyclo[10.6.2.15,8.02,11.04,9.013,18]henicosa-2(11),3,9,13,15,17-hexaene-19,20-dicarboxylate

C25H24O4 — CID 124525436

IUPACdimethyl (1S,5S,8S,12S,19R,20R)-hexacyclo[10.6.2.15,8.02,11.04,9.013,18]henicosa-2(11),3,9,13,15,17-hexaene-19,20-dicarboxylate
SMILESCOC(=O)[C@@H]1[C@H]2c3ccccc3[C@@H](c3cc4c(cc32)[C@H]2CC[C@H]4C2)[C@H]1C(=O)OC
InChIInChI=1S/C25H24O4/c1-28-24(26)22-20-14-5-3-4-6-15(14)21(23(22)25(27)29-2)19-11-17-13-8-7-12(9-13)16(17)10-18(19)20/h3-6,10-13,20-23H,7-9H2,1-2H3/t12-,13-,20-,21-,22+,23+/m0/s1
InChIKeyZHYBTWFFOHMZBK-LPVZDFLASA-N
MW388.46 g/mol
LogP4.22
Rot. Bonds2

About dimethyl (1S,5S,8S,12S,19R,20R)-hexacyclo[10.6.2.15,8.02,11.04,9.013,18]henicosa-2(11),3,9,13,15,17-hexaene-19,20-dicarboxylate

dimethyl (1S,5S,8S,12S,19R,20R)-hexacyclo[10.6.2.15,8.02,11.04,9.013,18]henicosa-2(11),3,9,13,15,17-hexaene-19,20-dicarboxylate (PubChem CID 124525436) has the molecular formula C25H24O4 and a molecular weight of 388.46 g/mol. Its IUPAC name is dimethyl (1S,5S,8S,12S,19R,20R)-hexacyclo[10.6.2.15,8.02,11.04,9.013,18]henicosa-2(11),3,9,13,15,17-hexaene-19,20-dicarboxylate.

Molecular Properties

Compound Namedimethyl (1S,5S,8S,12S,19R,20R)-hexacyclo[10.6.2.15,8.02,11.04,9.013,18]henicosa-2(11),3,9,13,15,17-hexaene-19,20-dicarboxylate
PubChem CID124525436
Molecular FormulaC25H24O4
Molecular Weight388.46 g/mol
Exact Mass388.17
IUPAC Namedimethyl (1S,5S,8S,12S,19R,20R)-hexacyclo[10.6.2.15,8.02,11.04,9.013,18]henicosa-2(11),3,9,13,15,17-hexaene-19,20-dicarboxylate
SMILESCOC(=O)[C@@H]1[C@H]2c3ccccc3[C@@H](c3cc4c(cc32)[C@H]2CC[C@H]4C2)[C@H]1C(=O)OC
InChIInChI=1S/C25H24O4/c1-28-24(26)22-20-14-5-3-4-6-15(14)21(23(22)25(27)29-2)19-11-17-13-8-7-12(9-13)16(17)10-18(19)20/h3-6,10-13,20-23H,7-9H2,1-2H3/t12-,13-,20-,21-,22+,23+/m0/s1
InChIKeyZHYBTWFFOHMZBK-LPVZDFLASA-N
XLogP4.22
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.46
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze dimethyl (1S,5S,8S,12S,19R,20R)-hexacyclo[10.6.2.15,8.02,11.04,9.013,18]henicosa-2(11),3,9,13,15,17-hexaene-19,20-dicarboxylate with MolForge

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Related Compounds

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CID 132604203
ethane;tricyclo[6.2.1.02,7]undeca-2,4,6-triene
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CID 1101086
methyl (1S,3S)-1-(1,3-benzodioxol-5-yl)-3-(2-hydroxyphenyl)-2,3-dihydro-1H-indene-2-carboxylate
CID 59879641
dimethyl (9S,10S)-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene-9,10-dicarboxylate
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CID 15505936
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CID 6989833
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CID 100891322
tetramethyl heptacyclo[14.6.2.25,12.02,15.04,13.06,11.017,22]hexacosa-2(15),3,6,8,10,13,17,19,21,23,25-undecaene-23,24,25,26-tetracarboxylate
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Frequently Asked Questions

What is the IUPAC name of dimethyl (1S,5S,8S,12S,19R,20R)-hexacyclo[10.6.2.15,8.02,11.04,9.013,18]henicosa-2(11),3,9,13,15,17-hexaene-19,20-dicarboxylate?
The IUPAC name of dimethyl (1S,5S,8S,12S,19R,20R)-hexacyclo[10.6.2.15,8.02,11.04,9.013,18]henicosa-2(11),3,9,13,15,17-hexaene-19,20-dicarboxylate (CID 124525436) is dimethyl (1S,5S,8S,12S,19R,20R)-hexacyclo[10.6.2.15,8.02,11.04,9.013,18]henicosa-2(11),3,9,13,15,17-hexaene-19,20-dicarboxylate.
What is the SMILES notation for dimethyl (1S,5S,8S,12S,19R,20R)-hexacyclo[10.6.2.15,8.02,11.04,9.013,18]henicosa-2(11),3,9,13,15,17-hexaene-19,20-dicarboxylate?
The canonical SMILES for dimethyl (1S,5S,8S,12S,19R,20R)-hexacyclo[10.6.2.15,8.02,11.04,9.013,18]henicosa-2(11),3,9,13,15,17-hexaene-19,20-dicarboxylate is COC(=O)[C@@H]1[C@H]2c3ccccc3[C@@H](c3cc4c(cc32)[C@H]2CC[C@H]4C2)[C@H]1C(=O)OC.
What is the InChIKey of dimethyl (1S,5S,8S,12S,19R,20R)-hexacyclo[10.6.2.15,8.02,11.04,9.013,18]henicosa-2(11),3,9,13,15,17-hexaene-19,20-dicarboxylate?
The InChIKey is ZHYBTWFFOHMZBK-LPVZDFLASA-N. The full InChI is InChI=1S/C25H24O4/c1-28-24(26)22-20-14-5-3-4-6-15(14)21(23(22)25(27)29-2)19-11-17-13-8-7-12(9-13)16(17)10-18(19)20/h3-6,10-13,20-23H,7-9H2,1-2H3/t12-,13-,20-,21-,22+,23+/m0/s1.
What are the key properties of dimethyl (1S,5S,8S,12S,19R,20R)-hexacyclo[10.6.2.15,8.02,11.04,9.013,18]henicosa-2(11),3,9,13,15,17-hexaene-19,20-dicarboxylate?
dimethyl (1S,5S,8S,12S,19R,20R)-hexacyclo[10.6.2.15,8.02,11.04,9.013,18]henicosa-2(11),3,9,13,15,17-hexaene-19,20-dicarboxylate has a molecular weight of 388.46 g/mol, XLogP of 4.22, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (1S,5S,8S,12S,19R,20R)-hexacyclo[10.6.2.15,8.02,11.04,9.013,18]henicosa-2(11),3,9,13,15,17-hexaene-19,20-dicarboxylate is sourced from PubChem (CID 124525436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).