(1R,4R,5S,7R,10R,11S,13R,18S)-5,10,16-trimethyl-14,19-dioxahexacyclo[9.8.0.01,18.04,10.05,7.013,17]nonadec-16-en-15-one

C20H26O3 — CID 10903129

IUPAC(1R,4R,5S,7R,10R,11S,13R,18S)-5,10,16-trimethyl-14,19-dioxahexacyclo[9.8.0.01,18.04,10.05,7.013,17]nonadec-16-en-15-one
SMILESCC1=C2[C@@H](C[C@H]3[C@]4(C)CC[C@@H]5C[C@]5(C)[C@H]4CC[C@@]34O[C@@H]24)OC1=O
InChIInChI=1S/C20H26O3/c1-10-15-12(22-17(10)21)8-14-18(2)6-4-11-9-19(11,3)13(18)5-7-20(14)16(15)23-20/h11-14,16H,4-9H2,1-3H3/t11-,12-,13+,14+,16+,18-,19+,20-/m1/s1
InChIKeyXLQPKIPZCCDQMM-GRLXCJONSA-N
MW314.42 g/mol
LogP3.62
Rot. Bonds

About (1R,4R,5S,7R,10R,11S,13R,18S)-5,10,16-trimethyl-14,19-dioxahexacyclo[9.8.0.01,18.04,10.05,7.013,17]nonadec-16-en-15-one

(1R,4R,5S,7R,10R,11S,13R,18S)-5,10,16-trimethyl-14,19-dioxahexacyclo[9.8.0.01,18.04,10.05,7.013,17]nonadec-16-en-15-one (PubChem CID 10903129) has the molecular formula C20H26O3 and a molecular weight of 314.42 g/mol. Its IUPAC name is (1R,4R,5S,7R,10R,11S,13R,18S)-5,10,16-trimethyl-14,19-dioxahexacyclo[9.8.0.01,18.04,10.05,7.013,17]nonadec-16-en-15-one.

Molecular Properties

Compound Name(1R,4R,5S,7R,10R,11S,13R,18S)-5,10,16-trimethyl-14,19-dioxahexacyclo[9.8.0.01,18.04,10.05,7.013,17]nonadec-16-en-15-one
PubChem CID10903129
Molecular FormulaC20H26O3
Molecular Weight314.42 g/mol
Exact Mass314.19
IUPAC Name(1R,4R,5S,7R,10R,11S,13R,18S)-5,10,16-trimethyl-14,19-dioxahexacyclo[9.8.0.01,18.04,10.05,7.013,17]nonadec-16-en-15-one
SMILESCC1=C2[C@@H](C[C@H]3[C@]4(C)CC[C@@H]5C[C@]5(C)[C@H]4CC[C@@]34O[C@@H]24)OC1=O
InChIInChI=1S/C20H26O3/c1-10-15-12(22-17(10)21)8-14-18(2)6-4-11-9-19(11,3)13(18)5-7-20(14)16(15)23-20/h11-14,16H,4-9H2,1-3H3/t11-,12-,13+,14+,16+,18-,19+,20-/m1/s1
InChIKeyXLQPKIPZCCDQMM-GRLXCJONSA-N
XLogP3.62
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.42
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (1R,4R,5S,7R,10R,11S,13R,18S)-5,10,16-trimethyl-14,19-dioxahexacyclo[9.8.0.01,18.04,10.05,7.013,17]nonadec-16-en-15-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,4R,5S,7R,10R,11S,13R,18S)-5,10,16-trimethyl-14,19-dioxahexacyclo[9.8.0.01,18.04,10.05,7.013,17]nonadec-16-en-15-one?
The IUPAC name of (1R,4R,5S,7R,10R,11S,13R,18S)-5,10,16-trimethyl-14,19-dioxahexacyclo[9.8.0.01,18.04,10.05,7.013,17]nonadec-16-en-15-one (CID 10903129) is (1R,4R,5S,7R,10R,11S,13R,18S)-5,10,16-trimethyl-14,19-dioxahexacyclo[9.8.0.01,18.04,10.05,7.013,17]nonadec-16-en-15-one.
What is the SMILES notation for (1R,4R,5S,7R,10R,11S,13R,18S)-5,10,16-trimethyl-14,19-dioxahexacyclo[9.8.0.01,18.04,10.05,7.013,17]nonadec-16-en-15-one?
The canonical SMILES for (1R,4R,5S,7R,10R,11S,13R,18S)-5,10,16-trimethyl-14,19-dioxahexacyclo[9.8.0.01,18.04,10.05,7.013,17]nonadec-16-en-15-one is CC1=C2[C@@H](C[C@H]3[C@]4(C)CC[C@@H]5C[C@]5(C)[C@H]4CC[C@@]34O[C@@H]24)OC1=O.
What is the InChIKey of (1R,4R,5S,7R,10R,11S,13R,18S)-5,10,16-trimethyl-14,19-dioxahexacyclo[9.8.0.01,18.04,10.05,7.013,17]nonadec-16-en-15-one?
The InChIKey is XLQPKIPZCCDQMM-GRLXCJONSA-N. The full InChI is InChI=1S/C20H26O3/c1-10-15-12(22-17(10)21)8-14-18(2)6-4-11-9-19(11,3)13(18)5-7-20(14)16(15)23-20/h11-14,16H,4-9H2,1-3H3/t11-,12-,13+,14+,16+,18-,19+,20-/m1/s1.
What are the key properties of (1R,4R,5S,7R,10R,11S,13R,18S)-5,10,16-trimethyl-14,19-dioxahexacyclo[9.8.0.01,18.04,10.05,7.013,17]nonadec-16-en-15-one?
(1R,4R,5S,7R,10R,11S,13R,18S)-5,10,16-trimethyl-14,19-dioxahexacyclo[9.8.0.01,18.04,10.05,7.013,17]nonadec-16-en-15-one has a molecular weight of 314.42 g/mol, XLogP of 3.62, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4R,5S,7R,10R,11S,13R,18S)-5,10,16-trimethyl-14,19-dioxahexacyclo[9.8.0.01,18.04,10.05,7.013,17]nonadec-16-en-15-one is sourced from PubChem (CID 10903129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).