(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

C19H24O2S — CID 11834063

IUPAC(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
SMILESC=C[C@@H]1CC[C@H]2[C@@H]3CCc4ccc(OC)cc4[C@@H]3SC[C@@]12O
InChIInChI=1S/C19H24O2S/c1-3-13-6-9-17-15-8-5-12-4-7-14(21-2)10-16(12)18(15)22-11-19(13,17)20/h3-4,7,10,13,15,17-18,20H,1,5-6,8-9,11H2,2H3/t13-,15+,17+,18-,19-/m1/s1
InChIKeyPEHBZJHAUFCXGO-DKEKNDPOSA-N
MW316.47 g/mol
LogP3.99
Rot. Bonds2

About (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

(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 (PubChem CID 11834063) has the molecular formula C19H24O2S and a molecular weight of 316.47 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID11834063
Molecular FormulaC19H24O2S
Molecular Weight316.47 g/mol
Exact Mass316.15
IUPAC Name(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
SMILESC=C[C@@H]1CC[C@H]2[C@@H]3CCc4ccc(OC)cc4[C@@H]3SC[C@@]12O
InChIInChI=1S/C19H24O2S/c1-3-13-6-9-17-15-8-5-12-4-7-14(21-2)10-16(12)18(15)22-11-19(13,17)20/h3-4,7,10,13,15,17-18,20H,1,5-6,8-9,11H2,2H3/t13-,15+,17+,18-,19-/m1/s1
InChIKeyPEHBZJHAUFCXGO-DKEKNDPOSA-N
XLogP3.99
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.47
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

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CID 101094008
2-[(1S,10S,11S,14S,15S)-15-hydroxy-4-methoxy-17-oxo-17λ4-thiatetracyclo[8.7.0.02,7.011,15]heptadeca-2(7),3,5-trien-14-yl]acetaldehyde
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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C=C[C@@H]1CC[C@H]2[C@@H]3CCc4ccc(OC)cc4[C@@H]3SC[C@@]12O.
What is the InChIKey of (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?
The InChIKey is PEHBZJHAUFCXGO-DKEKNDPOSA-N. The full InChI is InChI=1S/C19H24O2S/c1-3-13-6-9-17-15-8-5-12-4-7-14(21-2)10-16(12)18(15)22-11-19(13,17)20/h3-4,7,10,13,15,17-18,20H,1,5-6,8-9,11H2,2H3/t13-,15+,17+,18-,19-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 316.47 g/mol, XLogP of 3.99, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 11834063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).