(1R,2R,5R,9S,12R,15S,19R)-1,5,15-trimethyl-8,13-dioxapentacyclo[10.6.1.02,10.05,9.015,19]nonadec-10-en-14-one

C20H28O3 — CID 132604961

IUPAC(1R,2R,5R,9S,12R,15S,19R)-1,5,15-trimethyl-8,13-dioxapentacyclo[10.6.1.02,10.05,9.015,19]nonadec-10-en-14-one
SMILESC[C@@]12CCO[C@@H]1C1=C[C@H]3OC(=O)[C@@]4(C)CCC[C@@](C)([C@@H]34)[C@H]1CC2
InChIInChI=1S/C20H28O3/c1-18-8-5-13-12(16(18)22-10-9-18)11-14-15-19(13,2)6-4-7-20(15,3)17(21)23-14/h11,13-16H,4-10H2,1-3H3/t13-,14+,15+,16+,18+,19+,20-/m0/s1
InChIKeyFDEWWBNPZIPEPY-GYNABYOXSA-N
MW316.44 g/mol
LogP3.87
Rot. Bonds

About (1R,2R,5R,9S,12R,15S,19R)-1,5,15-trimethyl-8,13-dioxapentacyclo[10.6.1.02,10.05,9.015,19]nonadec-10-en-14-one

(1R,2R,5R,9S,12R,15S,19R)-1,5,15-trimethyl-8,13-dioxapentacyclo[10.6.1.02,10.05,9.015,19]nonadec-10-en-14-one (PubChem CID 132604961) has the molecular formula C20H28O3 and a molecular weight of 316.44 g/mol. Its IUPAC name is (1R,2R,5R,9S,12R,15S,19R)-1,5,15-trimethyl-8,13-dioxapentacyclo[10.6.1.02,10.05,9.015,19]nonadec-10-en-14-one.

Molecular Properties

Compound Name(1R,2R,5R,9S,12R,15S,19R)-1,5,15-trimethyl-8,13-dioxapentacyclo[10.6.1.02,10.05,9.015,19]nonadec-10-en-14-one
PubChem CID132604961
Molecular FormulaC20H28O3
Molecular Weight316.44 g/mol
Exact Mass316.20
IUPAC Name(1R,2R,5R,9S,12R,15S,19R)-1,5,15-trimethyl-8,13-dioxapentacyclo[10.6.1.02,10.05,9.015,19]nonadec-10-en-14-one
SMILESC[C@@]12CCO[C@@H]1C1=C[C@H]3OC(=O)[C@@]4(C)CCC[C@@](C)([C@@H]34)[C@H]1CC2
InChIInChI=1S/C20H28O3/c1-18-8-5-13-12(16(18)22-10-9-18)11-14-15-19(13,2)6-4-7-20(15,3)17(21)23-14/h11,13-16H,4-10H2,1-3H3/t13-,14+,15+,16+,18+,19+,20-/m0/s1
InChIKeyFDEWWBNPZIPEPY-GYNABYOXSA-N
XLogP3.87
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.44
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1R,2R,5R,9S,12R,15S,19R)-1,5,15-trimethyl-8,13-dioxapentacyclo[10.6.1.02,10.05,9.015,19]nonadec-10-en-14-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,5R,9S,12R,15S,19R)-1,5,15-trimethyl-8,13-dioxapentacyclo[10.6.1.02,10.05,9.015,19]nonadec-10-en-14-one?
The IUPAC name of (1R,2R,5R,9S,12R,15S,19R)-1,5,15-trimethyl-8,13-dioxapentacyclo[10.6.1.02,10.05,9.015,19]nonadec-10-en-14-one (CID 132604961) is (1R,2R,5R,9S,12R,15S,19R)-1,5,15-trimethyl-8,13-dioxapentacyclo[10.6.1.02,10.05,9.015,19]nonadec-10-en-14-one.
What is the SMILES notation for (1R,2R,5R,9S,12R,15S,19R)-1,5,15-trimethyl-8,13-dioxapentacyclo[10.6.1.02,10.05,9.015,19]nonadec-10-en-14-one?
The canonical SMILES for (1R,2R,5R,9S,12R,15S,19R)-1,5,15-trimethyl-8,13-dioxapentacyclo[10.6.1.02,10.05,9.015,19]nonadec-10-en-14-one is C[C@@]12CCO[C@@H]1C1=C[C@H]3OC(=O)[C@@]4(C)CCC[C@@](C)([C@@H]34)[C@H]1CC2.
What is the InChIKey of (1R,2R,5R,9S,12R,15S,19R)-1,5,15-trimethyl-8,13-dioxapentacyclo[10.6.1.02,10.05,9.015,19]nonadec-10-en-14-one?
The InChIKey is FDEWWBNPZIPEPY-GYNABYOXSA-N. The full InChI is InChI=1S/C20H28O3/c1-18-8-5-13-12(16(18)22-10-9-18)11-14-15-19(13,2)6-4-7-20(15,3)17(21)23-14/h11,13-16H,4-10H2,1-3H3/t13-,14+,15+,16+,18+,19+,20-/m0/s1.
What are the key properties of (1R,2R,5R,9S,12R,15S,19R)-1,5,15-trimethyl-8,13-dioxapentacyclo[10.6.1.02,10.05,9.015,19]nonadec-10-en-14-one?
(1R,2R,5R,9S,12R,15S,19R)-1,5,15-trimethyl-8,13-dioxapentacyclo[10.6.1.02,10.05,9.015,19]nonadec-10-en-14-one has a molecular weight of 316.44 g/mol, XLogP of 3.87, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,5R,9S,12R,15S,19R)-1,5,15-trimethyl-8,13-dioxapentacyclo[10.6.1.02,10.05,9.015,19]nonadec-10-en-14-one is sourced from PubChem (CID 132604961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).