1-[(1S,2S,3S,5R,8R,10S,11S,12R)-10-methoxy-5-phenyl-4,6,9-trioxatetracyclo[10.2.1.02,11.03,8]pentadec-13-en-2-yl]ethanone

C21H24O5 — CID 101044945

IUPAC1-[(1S,2S,3S,5R,8R,10S,11S,12R)-10-methoxy-5-phenyl-4,6,9-trioxatetracyclo[10.2.1.02,11.03,8]pentadec-13-en-2-yl]ethanone
SMILESCO[C@H]1O[C@@H]2CO[C@@H](c3ccccc3)O[C@H]2[C@@]2(C(C)=O)[C@@H]1[C@H]1C=C[C@@H]2C1
InChIInChI=1S/C21H24O5/c1-12(22)21-15-9-8-14(10-15)17(21)20(23-2)25-16-11-24-19(26-18(16)21)13-6-4-3-5-7-13/h3-9,14-20H,10-11H2,1-2H3/t14-,15+,16+,17+,18+,19+,20-,21+/m0/s1
InChIKeySSZBBDCNHPKJAR-YWFCDVSRSA-N
MW356.42 g/mol
LogP2.87
Rot. Bonds3

About 1-[(1S,2S,3S,5R,8R,10S,11S,12R)-10-methoxy-5-phenyl-4,6,9-trioxatetracyclo[10.2.1.02,11.03,8]pentadec-13-en-2-yl]ethanone

1-[(1S,2S,3S,5R,8R,10S,11S,12R)-10-methoxy-5-phenyl-4,6,9-trioxatetracyclo[10.2.1.02,11.03,8]pentadec-13-en-2-yl]ethanone (PubChem CID 101044945) has the molecular formula C21H24O5 and a molecular weight of 356.42 g/mol. Its IUPAC name is 1-[(1S,2S,3S,5R,8R,10S,11S,12R)-10-methoxy-5-phenyl-4,6,9-trioxatetracyclo[10.2.1.02,11.03,8]pentadec-13-en-2-yl]ethanone.

Molecular Properties

Compound Name1-[(1S,2S,3S,5R,8R,10S,11S,12R)-10-methoxy-5-phenyl-4,6,9-trioxatetracyclo[10.2.1.02,11.03,8]pentadec-13-en-2-yl]ethanone
PubChem CID101044945
Molecular FormulaC21H24O5
Molecular Weight356.42 g/mol
Exact Mass356.16
IUPAC Name1-[(1S,2S,3S,5R,8R,10S,11S,12R)-10-methoxy-5-phenyl-4,6,9-trioxatetracyclo[10.2.1.02,11.03,8]pentadec-13-en-2-yl]ethanone
SMILESCO[C@H]1O[C@@H]2CO[C@@H](c3ccccc3)O[C@H]2[C@@]2(C(C)=O)[C@@H]1[C@H]1C=C[C@@H]2C1
InChIInChI=1S/C21H24O5/c1-12(22)21-15-9-8-14(10-15)17(21)20(23-2)25-16-11-24-19(26-18(16)21)13-6-4-3-5-7-13/h3-9,14-20H,10-11H2,1-2H3/t14-,15+,16+,17+,18+,19+,20-,21+/m0/s1
InChIKeySSZBBDCNHPKJAR-YWFCDVSRSA-N
XLogP2.87
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.42
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-[(1S,2S,3S,5R,8R,10S,11S,12R)-10-methoxy-5-phenyl-4,6,9-trioxatetracyclo[10.2.1.02,11.03,8]pentadec-13-en-2-yl]ethanone with MolForge

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Related Compounds

(4aR,6R,7R,8R,8aS)-8-formyl-7-hydroxy-6-methoxy-2-phenyl-4a,6,7,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxine-8-carbonitrile
CID 102378037
[(4aR,6S,7S,8R,8aR)-8-acetamido-8-hydroxy-6-methoxy-2-phenyl-4a,6,7,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-7-yl] methanesulfonate
CID 122699285
7-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-6-carboxylic acid
CID 175908136
(1S,2S,4R,6S,7R,9R,12S)-7-methoxy-4,12-diphenyl-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,6]tridecane
CID 124908856
(1S,2S,4S,6R,7R,9R,12S)-7-methoxy-4,12-diphenyl-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,6]tridecane
CID 124908858
(1R,2S,4S,5S,7R)-5-methoxy-10-phenyl-3,6,9,11-tetraoxatricyclo[5.4.0.02,4]undecane
CID 11076308
(2R,4aR,6S,7R,8S,8aR)-3'-chloro-6,7-dimethoxy-2-phenylspiro[4a,6,7,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxine-8,2'-oxirane]
CID 11267893
(1R,2S,6R,7R,9R)-7-methoxy-12-phenyl-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,6]tridecan-4-one
CID 102519122
(1S,2S,4R,7R,9S,10R,12R,13R)-9,12,13-trimethoxy-12,13-dimethyl-4-phenyl-3,5,8,11,14-pentaoxatricyclo[8.4.0.02,7]tetradecane
CID 132917532
[(4aR,6S,7R,8S,8aS)-8-hydroxy-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] 2-methylprop-2-enoate
CID 102286772
(2R,4aR,6S,7S,8S,8aS)-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol
CID 10468969
(2R,4aR,6S,7R,8R,8aS)-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol
CID 643246

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,2S,3S,5R,8R,10S,11S,12R)-10-methoxy-5-phenyl-4,6,9-trioxatetracyclo[10.2.1.02,11.03,8]pentadec-13-en-2-yl]ethanone?
The IUPAC name of 1-[(1S,2S,3S,5R,8R,10S,11S,12R)-10-methoxy-5-phenyl-4,6,9-trioxatetracyclo[10.2.1.02,11.03,8]pentadec-13-en-2-yl]ethanone (CID 101044945) is 1-[(1S,2S,3S,5R,8R,10S,11S,12R)-10-methoxy-5-phenyl-4,6,9-trioxatetracyclo[10.2.1.02,11.03,8]pentadec-13-en-2-yl]ethanone.
What is the SMILES notation for 1-[(1S,2S,3S,5R,8R,10S,11S,12R)-10-methoxy-5-phenyl-4,6,9-trioxatetracyclo[10.2.1.02,11.03,8]pentadec-13-en-2-yl]ethanone?
The canonical SMILES for 1-[(1S,2S,3S,5R,8R,10S,11S,12R)-10-methoxy-5-phenyl-4,6,9-trioxatetracyclo[10.2.1.02,11.03,8]pentadec-13-en-2-yl]ethanone is CO[C@H]1O[C@@H]2CO[C@@H](c3ccccc3)O[C@H]2[C@@]2(C(C)=O)[C@@H]1[C@H]1C=C[C@@H]2C1.
What is the InChIKey of 1-[(1S,2S,3S,5R,8R,10S,11S,12R)-10-methoxy-5-phenyl-4,6,9-trioxatetracyclo[10.2.1.02,11.03,8]pentadec-13-en-2-yl]ethanone?
The InChIKey is SSZBBDCNHPKJAR-YWFCDVSRSA-N. The full InChI is InChI=1S/C21H24O5/c1-12(22)21-15-9-8-14(10-15)17(21)20(23-2)25-16-11-24-19(26-18(16)21)13-6-4-3-5-7-13/h3-9,14-20H,10-11H2,1-2H3/t14-,15+,16+,17+,18+,19+,20-,21+/m0/s1.
What are the key properties of 1-[(1S,2S,3S,5R,8R,10S,11S,12R)-10-methoxy-5-phenyl-4,6,9-trioxatetracyclo[10.2.1.02,11.03,8]pentadec-13-en-2-yl]ethanone?
1-[(1S,2S,3S,5R,8R,10S,11S,12R)-10-methoxy-5-phenyl-4,6,9-trioxatetracyclo[10.2.1.02,11.03,8]pentadec-13-en-2-yl]ethanone has a molecular weight of 356.42 g/mol, XLogP of 2.87, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,2S,3S,5R,8R,10S,11S,12R)-10-methoxy-5-phenyl-4,6,9-trioxatetracyclo[10.2.1.02,11.03,8]pentadec-13-en-2-yl]ethanone is sourced from PubChem (CID 101044945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).