(4R,6R,9R,15R,17R,20R)-6,10,10,17,21,21-hexamethyl-11,22-dioxapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),3(12)-diene-2,13-dione

C26H36O4 — CID 25149235

IUPAC(4R,6R,9R,15R,17R,20R)-6,10,10,17,21,21-hexamethyl-11,22-dioxapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),3(12)-diene-2,13-dione
SMILESC[C@@H]1CC[C@@H]2[C@@H](C1)C1=C(OC2(C)C)C(=O)C2=C(OC(C)(C)[C@@H]3CC[C@@H](C)C[C@@H]23)C1=O
InChIInChI=1S/C26H36O4/c1-13-7-9-17-15(11-13)19-21(27)24-20(22(28)23(19)29-25(17,3)4)16-12-14(2)8-10-18(16)26(5,6)30-24/h13-18H,7-12H2,1-6H3/t13-,14-,15-,16-,17-,18-/m1/s1
InChIKeyPREXAGWWLAMIAK-TYENPDHQSA-N
MW412.57 g/mol
LogP5.37
Rot. Bonds

About (4R,6R,9R,15R,17R,20R)-6,10,10,17,21,21-hexamethyl-11,22-dioxapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),3(12)-diene-2,13-dione

(4R,6R,9R,15R,17R,20R)-6,10,10,17,21,21-hexamethyl-11,22-dioxapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),3(12)-diene-2,13-dione (PubChem CID 25149235) has the molecular formula C26H36O4 and a molecular weight of 412.57 g/mol. Its IUPAC name is (4R,6R,9R,15R,17R,20R)-6,10,10,17,21,21-hexamethyl-11,22-dioxapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),3(12)-diene-2,13-dione.

Molecular Properties

Compound Name(4R,6R,9R,15R,17R,20R)-6,10,10,17,21,21-hexamethyl-11,22-dioxapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),3(12)-diene-2,13-dione
PubChem CID25149235
Molecular FormulaC26H36O4
Molecular Weight412.57 g/mol
Exact Mass412.26
IUPAC Name(4R,6R,9R,15R,17R,20R)-6,10,10,17,21,21-hexamethyl-11,22-dioxapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),3(12)-diene-2,13-dione
SMILESC[C@@H]1CC[C@@H]2[C@@H](C1)C1=C(OC2(C)C)C(=O)C2=C(OC(C)(C)[C@@H]3CC[C@@H](C)C[C@@H]23)C1=O
InChIInChI=1S/C26H36O4/c1-13-7-9-17-15(11-13)19-21(27)24-20(22(28)23(19)29-25(17,3)4)16-12-14(2)8-10-18(16)26(5,6)30-24/h13-18H,7-12H2,1-6H3/t13-,14-,15-,16-,17-,18-/m1/s1
InChIKeyPREXAGWWLAMIAK-TYENPDHQSA-N
XLogP5.37
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.57
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}

Analyze (4R,6R,9R,15R,17R,20R)-6,10,10,17,21,21-hexamethyl-11,22-dioxapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),3(12)-diene-2,13-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4R,6R,9R,15R,17R,20R)-6,10,10,17,21,21-hexamethyl-11,22-dioxapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),3(12)-diene-2,13-dione?
The IUPAC name of (4R,6R,9R,15R,17R,20R)-6,10,10,17,21,21-hexamethyl-11,22-dioxapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),3(12)-diene-2,13-dione (CID 25149235) is (4R,6R,9R,15R,17R,20R)-6,10,10,17,21,21-hexamethyl-11,22-dioxapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),3(12)-diene-2,13-dione.
What is the SMILES notation for (4R,6R,9R,15R,17R,20R)-6,10,10,17,21,21-hexamethyl-11,22-dioxapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),3(12)-diene-2,13-dione?
The canonical SMILES for (4R,6R,9R,15R,17R,20R)-6,10,10,17,21,21-hexamethyl-11,22-dioxapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),3(12)-diene-2,13-dione is C[C@@H]1CC[C@@H]2[C@@H](C1)C1=C(OC2(C)C)C(=O)C2=C(OC(C)(C)[C@@H]3CC[C@@H](C)C[C@@H]23)C1=O.
What is the InChIKey of (4R,6R,9R,15R,17R,20R)-6,10,10,17,21,21-hexamethyl-11,22-dioxapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),3(12)-diene-2,13-dione?
The InChIKey is PREXAGWWLAMIAK-TYENPDHQSA-N. The full InChI is InChI=1S/C26H36O4/c1-13-7-9-17-15(11-13)19-21(27)24-20(22(28)23(19)29-25(17,3)4)16-12-14(2)8-10-18(16)26(5,6)30-24/h13-18H,7-12H2,1-6H3/t13-,14-,15-,16-,17-,18-/m1/s1.
What are the key properties of (4R,6R,9R,15R,17R,20R)-6,10,10,17,21,21-hexamethyl-11,22-dioxapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),3(12)-diene-2,13-dione?
(4R,6R,9R,15R,17R,20R)-6,10,10,17,21,21-hexamethyl-11,22-dioxapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),3(12)-diene-2,13-dione has a molecular weight of 412.57 g/mol, XLogP of 5.37, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,6R,9R,15R,17R,20R)-6,10,10,17,21,21-hexamethyl-11,22-dioxapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),3(12)-diene-2,13-dione is sourced from PubChem (CID 25149235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).