(1S,5R)-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,15-tetraene

C17H18O — CID 154963064

IUPAC(1S,5R)-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,15-tetraene
SMILESC1=CC2[C@@H]3CCC[C@@]24c2c(cccc2OC4C1)C3
InChIInChI=1S/C17H18O/c1-4-12-10-11-5-3-9-17-13(11)6-2-8-15(17)18-14(7-1)16(12)17/h1-2,4,6-7,11,13,15H,3,5,8-10H2/t11-,13?,15?,17-/m1/s1
InChIKeyNCRIKBQBZVFGEE-WWJKNXHQSA-N
MW238.33 g/mol
LogP3.62
Rot. Bonds

About (1S,5R)-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,15-tetraene

(1S,5R)-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,15-tetraene (PubChem CID 154963064) has the molecular formula C17H18O and a molecular weight of 238.33 g/mol. Its IUPAC name is (1S,5R)-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,15-tetraene.

Molecular Properties

Compound Name(1S,5R)-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,15-tetraene
PubChem CID154963064
Molecular FormulaC17H18O
Molecular Weight238.33 g/mol
Exact Mass238.14
IUPAC Name(1S,5R)-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,15-tetraene
SMILESC1=CC2[C@@H]3CCC[C@@]24c2c(cccc2OC4C1)C3
InChIInChI=1S/C17H18O/c1-4-12-10-11-5-3-9-17-13(11)6-2-8-15(17)18-14(7-1)16(12)17/h1-2,4,6-7,11,13,15H,3,5,8-10H2/t11-,13?,15?,17-/m1/s1
InChIKeyNCRIKBQBZVFGEE-WWJKNXHQSA-N
XLogP3.62
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,5R)-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,15-tetraene?
The IUPAC name of (1S,5R)-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,15-tetraene (CID 154963064) is (1S,5R)-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,15-tetraene.
What is the SMILES notation for (1S,5R)-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,15-tetraene?
The canonical SMILES for (1S,5R)-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,15-tetraene is C1=CC2[C@@H]3CCC[C@@]24c2c(cccc2OC4C1)C3.
What is the InChIKey of (1S,5R)-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,15-tetraene?
The InChIKey is NCRIKBQBZVFGEE-WWJKNXHQSA-N. The full InChI is InChI=1S/C17H18O/c1-4-12-10-11-5-3-9-17-13(11)6-2-8-15(17)18-14(7-1)16(12)17/h1-2,4,6-7,11,13,15H,3,5,8-10H2/t11-,13?,15?,17-/m1/s1.
What are the key properties of (1S,5R)-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,15-tetraene?
(1S,5R)-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,15-tetraene has a molecular weight of 238.33 g/mol, XLogP of 3.62, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,15-tetraene is sourced from PubChem (CID 154963064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).