(1S,3R,13S,16R,21S)-3,10,13,17,17,21-hexamethyl-6,12-dioxapentacyclo[11.8.0.03,11.04,8.016,21]henicosa-4(8),10,19-triene-7,9,18-trione

C25H30O5 — CID 91820040

IUPAC(1S,3R,13S,16R,21S)-3,10,13,17,17,21-hexamethyl-6,12-dioxapentacyclo[11.8.0.03,11.04,8.016,21]henicosa-4(8),10,19-triene-7,9,18-trione
SMILESCC1=C2O[C@@]3(C)CC[C@H]4C(C)(C)C(=O)C=C[C@]4(C)[C@@H]3C[C@]2(C)C2=C(C(=O)OC2)C1=O
InChIInChI=1S/C25H30O5/c1-13-19(27)18-14(12-29-21(18)28)24(5)11-16-23(4)9-8-17(26)22(2,3)15(23)7-10-25(16,6)30-20(13)24/h8-9,15-16H,7,10-12H2,1-6H3/t15-,16-,23-,24+,25-/m0/s1
InChIKeyZKKBNTCAKNMLLQ-UVHKRSBMSA-N
MW410.51 g/mol
LogP4.08
Rot. Bonds

About (1S,3R,13S,16R,21S)-3,10,13,17,17,21-hexamethyl-6,12-dioxapentacyclo[11.8.0.03,11.04,8.016,21]henicosa-4(8),10,19-triene-7,9,18-trione

(1S,3R,13S,16R,21S)-3,10,13,17,17,21-hexamethyl-6,12-dioxapentacyclo[11.8.0.03,11.04,8.016,21]henicosa-4(8),10,19-triene-7,9,18-trione (PubChem CID 91820040) has the molecular formula C25H30O5 and a molecular weight of 410.51 g/mol. Its IUPAC name is (1S,3R,13S,16R,21S)-3,10,13,17,17,21-hexamethyl-6,12-dioxapentacyclo[11.8.0.03,11.04,8.016,21]henicosa-4(8),10,19-triene-7,9,18-trione.

Molecular Properties

Compound Name(1S,3R,13S,16R,21S)-3,10,13,17,17,21-hexamethyl-6,12-dioxapentacyclo[11.8.0.03,11.04,8.016,21]henicosa-4(8),10,19-triene-7,9,18-trione
PubChem CID91820040
Molecular FormulaC25H30O5
Molecular Weight410.51 g/mol
Exact Mass410.21
IUPAC Name(1S,3R,13S,16R,21S)-3,10,13,17,17,21-hexamethyl-6,12-dioxapentacyclo[11.8.0.03,11.04,8.016,21]henicosa-4(8),10,19-triene-7,9,18-trione
SMILESCC1=C2O[C@@]3(C)CC[C@H]4C(C)(C)C(=O)C=C[C@]4(C)[C@@H]3C[C@]2(C)C2=C(C(=O)OC2)C1=O
InChIInChI=1S/C25H30O5/c1-13-19(27)18-14(12-29-21(18)28)24(5)11-16-23(4)9-8-17(26)22(2,3)15(23)7-10-25(16,6)30-20(13)24/h8-9,15-16H,7,10-12H2,1-6H3/t15-,16-,23-,24+,25-/m0/s1
InChIKeyZKKBNTCAKNMLLQ-UVHKRSBMSA-N
XLogP4.08
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.51
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze (1S,3R,13S,16R,21S)-3,10,13,17,17,21-hexamethyl-6,12-dioxapentacyclo[11.8.0.03,11.04,8.016,21]henicosa-4(8),10,19-triene-7,9,18-trione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,3R,13S,16R,21S)-3,10,13,17,17,21-hexamethyl-6,12-dioxapentacyclo[11.8.0.03,11.04,8.016,21]henicosa-4(8),10,19-triene-7,9,18-trione?
The IUPAC name of (1S,3R,13S,16R,21S)-3,10,13,17,17,21-hexamethyl-6,12-dioxapentacyclo[11.8.0.03,11.04,8.016,21]henicosa-4(8),10,19-triene-7,9,18-trione (CID 91820040) is (1S,3R,13S,16R,21S)-3,10,13,17,17,21-hexamethyl-6,12-dioxapentacyclo[11.8.0.03,11.04,8.016,21]henicosa-4(8),10,19-triene-7,9,18-trione.
What is the SMILES notation for (1S,3R,13S,16R,21S)-3,10,13,17,17,21-hexamethyl-6,12-dioxapentacyclo[11.8.0.03,11.04,8.016,21]henicosa-4(8),10,19-triene-7,9,18-trione?
The canonical SMILES for (1S,3R,13S,16R,21S)-3,10,13,17,17,21-hexamethyl-6,12-dioxapentacyclo[11.8.0.03,11.04,8.016,21]henicosa-4(8),10,19-triene-7,9,18-trione is CC1=C2O[C@@]3(C)CC[C@H]4C(C)(C)C(=O)C=C[C@]4(C)[C@@H]3C[C@]2(C)C2=C(C(=O)OC2)C1=O.
What is the InChIKey of (1S,3R,13S,16R,21S)-3,10,13,17,17,21-hexamethyl-6,12-dioxapentacyclo[11.8.0.03,11.04,8.016,21]henicosa-4(8),10,19-triene-7,9,18-trione?
The InChIKey is ZKKBNTCAKNMLLQ-UVHKRSBMSA-N. The full InChI is InChI=1S/C25H30O5/c1-13-19(27)18-14(12-29-21(18)28)24(5)11-16-23(4)9-8-17(26)22(2,3)15(23)7-10-25(16,6)30-20(13)24/h8-9,15-16H,7,10-12H2,1-6H3/t15-,16-,23-,24+,25-/m0/s1.
What are the key properties of (1S,3R,13S,16R,21S)-3,10,13,17,17,21-hexamethyl-6,12-dioxapentacyclo[11.8.0.03,11.04,8.016,21]henicosa-4(8),10,19-triene-7,9,18-trione?
(1S,3R,13S,16R,21S)-3,10,13,17,17,21-hexamethyl-6,12-dioxapentacyclo[11.8.0.03,11.04,8.016,21]henicosa-4(8),10,19-triene-7,9,18-trione has a molecular weight of 410.51 g/mol, XLogP of 4.08, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,13S,16R,21S)-3,10,13,17,17,21-hexamethyl-6,12-dioxapentacyclo[11.8.0.03,11.04,8.016,21]henicosa-4(8),10,19-triene-7,9,18-trione is sourced from PubChem (CID 91820040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).