(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

C21H24O3 — CID 101094008

IUPAC(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
SMILESC=C[C@H]1CC[C@@H]2[C@H]3CCc4cc(OC)ccc4[C@@H]3[C@@H]3C[C@@]21OC3=O
InChIInChI=1S/C21H24O3/c1-3-13-5-9-18-16-7-4-12-10-14(23-2)6-8-15(12)19(16)17-11-21(13,18)24-20(17)22/h3,6,8,10,13,16-19H,1,4-5,7,9,11H2,2H3/t13-,16+,17-,18+,19-,21-/m0/s1
InChIKeyHUTYIOKRJCJNOF-FPYOUMHYSA-N
MW324.42 g/mol
LogP3.87
Rot. Bonds2

About (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

(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 (PubChem CID 101094008) has the molecular formula C21H24O3 and a molecular weight of 324.42 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID101094008
Molecular FormulaC21H24O3
Molecular Weight324.42 g/mol
Exact Mass324.17
IUPAC Name(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
SMILESC=C[C@H]1CC[C@@H]2[C@H]3CCc4cc(OC)ccc4[C@@H]3[C@@H]3C[C@@]21OC3=O
InChIInChI=1S/C21H24O3/c1-3-13-5-9-18-16-7-4-12-10-14(23-2)6-8-15(12)19(16)17-11-21(13,18)24-20(17)22/h3,6,8,10,13,16-19H,1,4-5,7,9,11H2,2H3/t13-,16+,17-,18+,19-,21-/m0/s1
InChIKeyHUTYIOKRJCJNOF-FPYOUMHYSA-N
XLogP3.87
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.42
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

methyl (1R,2S,5S,6R,15S,16R)-2-ethenyl-11-methoxy-17-oxo-18-oxapentacyclo[14.2.1.01,5.06,15.09,14]nonadeca-9(14),10,12-triene-16-carboxylate
CID 10786138
(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
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
(8S,9R,13S,14S)-11-(hydroxymethyl)-3-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 142660210
(1R,10S,11S,14S,15R)-14-ethenyl-4-methoxy-17-thiatetracyclo[8.7.0.02,7.011,15]heptadeca-2(7),3,5-trien-15-ol
CID 11834063
methyl (3R,6S,9S)-6,9-bis(ethenyl)-3-(3-methoxy-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-2-oxo-1-oxaspiro[4.4]nonane-3-carboxylate
CID 10619907
(13S)-3-methoxy-13-methyl-7,8,9,11,12,14-hexahydro-6H-cyclopenta[a]phenanthren-17-one
CID 54575269
dimethyl (8S,9R,13S,14R,17R)-13-(4-bromophenyl)-17-ethenyl-3-methoxy-7,8,9,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthrene-11,11-dicarboxylate
CID 135025611
(1R,2S)-2-ethenyl-6-methoxy-1-methyl-1,2,3,4-tetrahydronaphthalene
CID 45103435
6-methoxy-2a,3,4,8b-tetrahydro-1H-naphtho[1,2-b]azet-2-one
CID 66350309
1-[(1S,2R,4aS,10aR)-7-methoxy-2-methyl-1-prop-2-enyl-3,4,4a,9,10,10a-hexahydro-1H-phenanthren-2-yl]ethanone
CID 101249766
(8S,9S,13R,14S,17S)-3-methoxy-13,17-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene
CID 59630580

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C=C[C@H]1CC[C@@H]2[C@H]3CCc4cc(OC)ccc4[C@@H]3[C@@H]3C[C@@]21OC3=O.
What is the InChIKey of (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?
The InChIKey is HUTYIOKRJCJNOF-FPYOUMHYSA-N. The full InChI is InChI=1S/C21H24O3/c1-3-13-5-9-18-16-7-4-12-10-14(23-2)6-8-15(12)19(16)17-11-21(13,18)24-20(17)22/h3,6,8,10,13,16-19H,1,4-5,7,9,11H2,2H3/t13-,16+,17-,18+,19-,21-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 324.42 g/mol, XLogP of 3.87, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 101094008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).