(1S,3R,5R,7R,8Z,11S,12R,16R)-5-ethenyl-14,14-dimethyl-11-phenylmethoxy-13,15,17-trioxatetracyclo[9.6.0.03,7.012,16]heptadec-8-en-2-one

C25H30O5 — CID 25259331

IUPAC(1S,3R,5R,7R,8Z,11S,12R,16R)-5-ethenyl-14,14-dimethyl-11-phenylmethoxy-13,15,17-trioxatetracyclo[9.6.0.03,7.012,16]heptadec-8-en-2-one
SMILESC=C[C@@H]1C[C@@H]2/C=C\C[C@@]3(OCc4ccccc4)[C@H](O[C@@H]4OC(C)(C)O[C@@H]43)C(=O)[C@@H]2C1
InChIInChI=1S/C25H30O5/c1-4-16-13-18-11-8-12-25(27-15-17-9-6-5-7-10-17)21(20(26)19(18)14-16)28-23-22(25)29-24(2,3)30-23/h4-11,16,18-19,21-23H,1,12-15H2,2-3H3/b11-8-/t16-,18+,19-,21-,22+,23-,25-/m1/s1
InChIKeyFBTSQUXCNWQVRQ-BFQOZMRFSA-N
MW410.51 g/mol
LogP4.18
Rot. Bonds4

About (1S,3R,5R,7R,8Z,11S,12R,16R)-5-ethenyl-14,14-dimethyl-11-phenylmethoxy-13,15,17-trioxatetracyclo[9.6.0.03,7.012,16]heptadec-8-en-2-one

(1S,3R,5R,7R,8Z,11S,12R,16R)-5-ethenyl-14,14-dimethyl-11-phenylmethoxy-13,15,17-trioxatetracyclo[9.6.0.03,7.012,16]heptadec-8-en-2-one (PubChem CID 25259331) has the molecular formula C25H30O5 and a molecular weight of 410.51 g/mol. Its IUPAC name is (1S,3R,5R,7R,8Z,11S,12R,16R)-5-ethenyl-14,14-dimethyl-11-phenylmethoxy-13,15,17-trioxatetracyclo[9.6.0.03,7.012,16]heptadec-8-en-2-one.

Molecular Properties

Compound Name(1S,3R,5R,7R,8Z,11S,12R,16R)-5-ethenyl-14,14-dimethyl-11-phenylmethoxy-13,15,17-trioxatetracyclo[9.6.0.03,7.012,16]heptadec-8-en-2-one
PubChem CID25259331
Molecular FormulaC25H30O5
Molecular Weight410.51 g/mol
Exact Mass410.21
IUPAC Name(1S,3R,5R,7R,8Z,11S,12R,16R)-5-ethenyl-14,14-dimethyl-11-phenylmethoxy-13,15,17-trioxatetracyclo[9.6.0.03,7.012,16]heptadec-8-en-2-one
SMILESC=C[C@@H]1C[C@@H]2/C=C\C[C@@]3(OCc4ccccc4)[C@H](O[C@@H]4OC(C)(C)O[C@@H]43)C(=O)[C@@H]2C1
InChIInChI=1S/C25H30O5/c1-4-16-13-18-11-8-12-25(27-15-17-9-6-5-7-10-17)21(20(26)19(18)14-16)28-23-22(25)29-24(2,3)30-23/h4-11,16,18-19,21-23H,1,12-15H2,2-3H3/b11-8-/t16-,18+,19-,21-,22+,23-,25-/m1/s1
InChIKeyFBTSQUXCNWQVRQ-BFQOZMRFSA-N
XLogP4.18
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.51
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1S,3R,5R,7R,8Z,11S,12R,16R)-5-ethenyl-14,14-dimethyl-11-phenylmethoxy-13,15,17-trioxatetracyclo[9.6.0.03,7.012,16]heptadec-8-en-2-one with MolForge

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Related Compounds

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CID 11683842

Frequently Asked Questions

What is the IUPAC name of (1S,3R,5R,7R,8Z,11S,12R,16R)-5-ethenyl-14,14-dimethyl-11-phenylmethoxy-13,15,17-trioxatetracyclo[9.6.0.03,7.012,16]heptadec-8-en-2-one?
The IUPAC name of (1S,3R,5R,7R,8Z,11S,12R,16R)-5-ethenyl-14,14-dimethyl-11-phenylmethoxy-13,15,17-trioxatetracyclo[9.6.0.03,7.012,16]heptadec-8-en-2-one (CID 25259331) is (1S,3R,5R,7R,8Z,11S,12R,16R)-5-ethenyl-14,14-dimethyl-11-phenylmethoxy-13,15,17-trioxatetracyclo[9.6.0.03,7.012,16]heptadec-8-en-2-one.
What is the SMILES notation for (1S,3R,5R,7R,8Z,11S,12R,16R)-5-ethenyl-14,14-dimethyl-11-phenylmethoxy-13,15,17-trioxatetracyclo[9.6.0.03,7.012,16]heptadec-8-en-2-one?
The canonical SMILES for (1S,3R,5R,7R,8Z,11S,12R,16R)-5-ethenyl-14,14-dimethyl-11-phenylmethoxy-13,15,17-trioxatetracyclo[9.6.0.03,7.012,16]heptadec-8-en-2-one is C=C[C@@H]1C[C@@H]2/C=C\C[C@@]3(OCc4ccccc4)[C@H](O[C@@H]4OC(C)(C)O[C@@H]43)C(=O)[C@@H]2C1.
What is the InChIKey of (1S,3R,5R,7R,8Z,11S,12R,16R)-5-ethenyl-14,14-dimethyl-11-phenylmethoxy-13,15,17-trioxatetracyclo[9.6.0.03,7.012,16]heptadec-8-en-2-one?
The InChIKey is FBTSQUXCNWQVRQ-BFQOZMRFSA-N. The full InChI is InChI=1S/C25H30O5/c1-4-16-13-18-11-8-12-25(27-15-17-9-6-5-7-10-17)21(20(26)19(18)14-16)28-23-22(25)29-24(2,3)30-23/h4-11,16,18-19,21-23H,1,12-15H2,2-3H3/b11-8-/t16-,18+,19-,21-,22+,23-,25-/m1/s1.
What are the key properties of (1S,3R,5R,7R,8Z,11S,12R,16R)-5-ethenyl-14,14-dimethyl-11-phenylmethoxy-13,15,17-trioxatetracyclo[9.6.0.03,7.012,16]heptadec-8-en-2-one?
(1S,3R,5R,7R,8Z,11S,12R,16R)-5-ethenyl-14,14-dimethyl-11-phenylmethoxy-13,15,17-trioxatetracyclo[9.6.0.03,7.012,16]heptadec-8-en-2-one has a molecular weight of 410.51 g/mol, XLogP of 4.18, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,5R,7R,8Z,11S,12R,16R)-5-ethenyl-14,14-dimethyl-11-phenylmethoxy-13,15,17-trioxatetracyclo[9.6.0.03,7.012,16]heptadec-8-en-2-one is sourced from PubChem (CID 25259331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).