(1R,2R,5S,6R,15R,16S)-2-acetyl-18-oxapentacyclo[14.2.1.01,5.06,15.09,14]nonadeca-9,11,13-trien-17-one

C20H22O3 — CID 10870622

IUPAC(1R,2R,5S,6R,15R,16S)-2-acetyl-18-oxapentacyclo[14.2.1.01,5.06,15.09,14]nonadeca-9,11,13-trien-17-one
SMILESCC(=O)[C@@H]1CC[C@H]2[C@@H]3CCc4ccccc4[C@H]3[C@@H]3C[C@]12OC3=O
InChIInChI=1S/C20H22O3/c1-11(21)16-8-9-17-14-7-6-12-4-2-3-5-13(12)18(14)15-10-20(16,17)23-19(15)22/h2-5,14-18H,6-10H2,1H3/t14-,15-,16-,17-,18+,20-/m0/s1
InChIKeyNUGZLASPALLIKU-IHEFFSNCSA-N
MW310.39 g/mol
LogP3.26
Rot. Bonds1

About (1R,2R,5S,6R,15R,16S)-2-acetyl-18-oxapentacyclo[14.2.1.01,5.06,15.09,14]nonadeca-9,11,13-trien-17-one

(1R,2R,5S,6R,15R,16S)-2-acetyl-18-oxapentacyclo[14.2.1.01,5.06,15.09,14]nonadeca-9,11,13-trien-17-one (PubChem CID 10870622) has the molecular formula C20H22O3 and a molecular weight of 310.39 g/mol. Its IUPAC name is (1R,2R,5S,6R,15R,16S)-2-acetyl-18-oxapentacyclo[14.2.1.01,5.06,15.09,14]nonadeca-9,11,13-trien-17-one.

Molecular Properties

Compound Name(1R,2R,5S,6R,15R,16S)-2-acetyl-18-oxapentacyclo[14.2.1.01,5.06,15.09,14]nonadeca-9,11,13-trien-17-one
PubChem CID10870622
Molecular FormulaC20H22O3
Molecular Weight310.39 g/mol
Exact Mass310.16
IUPAC Name(1R,2R,5S,6R,15R,16S)-2-acetyl-18-oxapentacyclo[14.2.1.01,5.06,15.09,14]nonadeca-9,11,13-trien-17-one
SMILESCC(=O)[C@@H]1CC[C@H]2[C@@H]3CCc4ccccc4[C@H]3[C@@H]3C[C@]12OC3=O
InChIInChI=1S/C20H22O3/c1-11(21)16-8-9-17-14-7-6-12-4-2-3-5-13(12)18(14)15-10-20(16,17)23-19(15)22/h2-5,14-18H,6-10H2,1H3/t14-,15-,16-,17-,18+,20-/m0/s1
InChIKeyNUGZLASPALLIKU-IHEFFSNCSA-N
XLogP3.26
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.39
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (1R,2R,5S,6R,15R,16S)-2-acetyl-18-oxapentacyclo[14.2.1.01,5.06,15.09,14]nonadeca-9,11,13-trien-17-one with MolForge

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Related Compounds

2-[(1R,2S,5S,6R,15R,16R)-12-hydroxy-17-oxo-18-oxapentacyclo[14.2.1.01,5.06,15.09,14]nonadeca-9(14),10,12-trien-2-yl]acetaldehyde
CID 10903507
(1S,2R,5R,6S,15S,16S)-2-ethenyl-11-methoxy-18-oxapentacyclo[14.2.1.01,5.06,15.09,14]nonadeca-9(14),10,12-trien-17-one
CID 101094008
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2,3-dihydro-1H-inden-1-yl-(2,2,5,5-tetramethyloxolan-3-yl)methanone
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1-(1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalen-1-yl)butan-1-one
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N-[(2S)-1-hydroxybutan-2-yl]-1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalene-1-carboxamide
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Frequently Asked Questions

What is the IUPAC name of (1R,2R,5S,6R,15R,16S)-2-acetyl-18-oxapentacyclo[14.2.1.01,5.06,15.09,14]nonadeca-9,11,13-trien-17-one?
The IUPAC name of (1R,2R,5S,6R,15R,16S)-2-acetyl-18-oxapentacyclo[14.2.1.01,5.06,15.09,14]nonadeca-9,11,13-trien-17-one (CID 10870622) is (1R,2R,5S,6R,15R,16S)-2-acetyl-18-oxapentacyclo[14.2.1.01,5.06,15.09,14]nonadeca-9,11,13-trien-17-one.
What is the SMILES notation for (1R,2R,5S,6R,15R,16S)-2-acetyl-18-oxapentacyclo[14.2.1.01,5.06,15.09,14]nonadeca-9,11,13-trien-17-one?
The canonical SMILES for (1R,2R,5S,6R,15R,16S)-2-acetyl-18-oxapentacyclo[14.2.1.01,5.06,15.09,14]nonadeca-9,11,13-trien-17-one is CC(=O)[C@@H]1CC[C@H]2[C@@H]3CCc4ccccc4[C@H]3[C@@H]3C[C@]12OC3=O.
What is the InChIKey of (1R,2R,5S,6R,15R,16S)-2-acetyl-18-oxapentacyclo[14.2.1.01,5.06,15.09,14]nonadeca-9,11,13-trien-17-one?
The InChIKey is NUGZLASPALLIKU-IHEFFSNCSA-N. The full InChI is InChI=1S/C20H22O3/c1-11(21)16-8-9-17-14-7-6-12-4-2-3-5-13(12)18(14)15-10-20(16,17)23-19(15)22/h2-5,14-18H,6-10H2,1H3/t14-,15-,16-,17-,18+,20-/m0/s1.
What are the key properties of (1R,2R,5S,6R,15R,16S)-2-acetyl-18-oxapentacyclo[14.2.1.01,5.06,15.09,14]nonadeca-9,11,13-trien-17-one?
(1R,2R,5S,6R,15R,16S)-2-acetyl-18-oxapentacyclo[14.2.1.01,5.06,15.09,14]nonadeca-9,11,13-trien-17-one has a molecular weight of 310.39 g/mol, XLogP of 3.26, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,5S,6R,15R,16S)-2-acetyl-18-oxapentacyclo[14.2.1.01,5.06,15.09,14]nonadeca-9,11,13-trien-17-one is sourced from PubChem (CID 10870622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).