(1S,9R,10R)-17-benzyl-4-methoxytetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene

C25H30O — CID 155453180

IUPAC(1S,9R,10R)-17-benzyl-4-methoxytetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene
SMILESCOc1ccc2c(c1)[C@]13CCCC[C@@H]1[C@H](C2)C(Cc1ccccc1)CC3
InChIInChI=1S/C25H30O/c1-26-21-11-10-20-16-22-19(15-18-7-3-2-4-8-18)12-14-25(24(20)17-21)13-6-5-9-23(22)25/h2-4,7-8,10-11,17,19,22-23H,5-6,9,12-16H2,1H3/t19?,22-,23-,25+/m1/s1
InChIKeyGABRFHNBBUWWLL-HUBDRVEFSA-N
MW346.51 g/mol
LogP5.95
Rot. Bonds3

About (1S,9R,10R)-17-benzyl-4-methoxytetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene

(1S,9R,10R)-17-benzyl-4-methoxytetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene (PubChem CID 155453180) has the molecular formula C25H30O and a molecular weight of 346.51 g/mol. Its IUPAC name is (1S,9R,10R)-17-benzyl-4-methoxytetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene.

Molecular Properties

Compound Name(1S,9R,10R)-17-benzyl-4-methoxytetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene
PubChem CID155453180
Molecular FormulaC25H30O
Molecular Weight346.51 g/mol
Exact Mass346.23
IUPAC Name(1S,9R,10R)-17-benzyl-4-methoxytetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene
SMILESCOc1ccc2c(c1)[C@]13CCCC[C@@H]1[C@H](C2)C(Cc1ccccc1)CC3
InChIInChI=1S/C25H30O/c1-26-21-11-10-20-16-22-19(15-18-7-3-2-4-8-18)12-14-25(24(20)17-21)13-6-5-9-23(22)25/h2-4,7-8,10-11,17,19,22-23H,5-6,9,12-16H2,1H3/t19?,22-,23-,25+/m1/s1
InChIKeyGABRFHNBBUWWLL-HUBDRVEFSA-N
XLogP5.95
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.51
LogP ≤ 55.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (1S,9R,10R)-17-benzyl-4-methoxytetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene?
The IUPAC name of (1S,9R,10R)-17-benzyl-4-methoxytetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene (CID 155453180) is (1S,9R,10R)-17-benzyl-4-methoxytetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene.
What is the SMILES notation for (1S,9R,10R)-17-benzyl-4-methoxytetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene?
The canonical SMILES for (1S,9R,10R)-17-benzyl-4-methoxytetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene is COc1ccc2c(c1)[C@]13CCCC[C@@H]1[C@H](C2)C(Cc1ccccc1)CC3.
What is the InChIKey of (1S,9R,10R)-17-benzyl-4-methoxytetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene?
The InChIKey is GABRFHNBBUWWLL-HUBDRVEFSA-N. The full InChI is InChI=1S/C25H30O/c1-26-21-11-10-20-16-22-19(15-18-7-3-2-4-8-18)12-14-25(24(20)17-21)13-6-5-9-23(22)25/h2-4,7-8,10-11,17,19,22-23H,5-6,9,12-16H2,1H3/t19?,22-,23-,25+/m1/s1.
What are the key properties of (1S,9R,10R)-17-benzyl-4-methoxytetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene?
(1S,9R,10R)-17-benzyl-4-methoxytetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene has a molecular weight of 346.51 g/mol, XLogP of 5.95, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,9R,10R)-17-benzyl-4-methoxytetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene is sourced from PubChem (CID 155453180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).