(2S,3aS)-2-(4-methoxyphenoxy)-3a-prop-2-enyl-2,3,4,5-tetrahydro-1H-pentalene

C18H22O2 — CID 134962109

IUPAC(2S,3aS)-2-(4-methoxyphenoxy)-3a-prop-2-enyl-2,3,4,5-tetrahydro-1H-pentalene
SMILESC=CC[C@]12CCC=C1C[C@@H](Oc1ccc(OC)cc1)C2
InChIInChI=1S/C18H22O2/c1-3-10-18-11-4-5-14(18)12-17(13-18)20-16-8-6-15(19-2)7-9-16/h3,5-9,17H,1,4,10-13H2,2H3/t17-,18-/m1/s1
InChIKeyYMSDLKZEOWWRSM-QZTJIDSGSA-N
MW270.37 g/mol
LogP4.52
Rot. Bonds5

About (2S,3aS)-2-(4-methoxyphenoxy)-3a-prop-2-enyl-2,3,4,5-tetrahydro-1H-pentalene

(2S,3aS)-2-(4-methoxyphenoxy)-3a-prop-2-enyl-2,3,4,5-tetrahydro-1H-pentalene (PubChem CID 134962109) has the molecular formula C18H22O2 and a molecular weight of 270.37 g/mol. Its IUPAC name is (2S,3aS)-2-(4-methoxyphenoxy)-3a-prop-2-enyl-2,3,4,5-tetrahydro-1H-pentalene.

Molecular Properties

Compound Name(2S,3aS)-2-(4-methoxyphenoxy)-3a-prop-2-enyl-2,3,4,5-tetrahydro-1H-pentalene
PubChem CID134962109
Molecular FormulaC18H22O2
Molecular Weight270.37 g/mol
Exact Mass270.16
IUPAC Name(2S,3aS)-2-(4-methoxyphenoxy)-3a-prop-2-enyl-2,3,4,5-tetrahydro-1H-pentalene
SMILESC=CC[C@]12CCC=C1C[C@@H](Oc1ccc(OC)cc1)C2
InChIInChI=1S/C18H22O2/c1-3-10-18-11-4-5-14(18)12-17(13-18)20-16-8-6-15(19-2)7-9-16/h3,5-9,17H,1,4,10-13H2,2H3/t17-,18-/m1/s1
InChIKeyYMSDLKZEOWWRSM-QZTJIDSGSA-N
XLogP4.52
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.37
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 (2S,3aS)-2-(4-methoxyphenoxy)-3a-prop-2-enyl-2,3,4,5-tetrahydro-1H-pentalene?
The IUPAC name of (2S,3aS)-2-(4-methoxyphenoxy)-3a-prop-2-enyl-2,3,4,5-tetrahydro-1H-pentalene (CID 134962109) is (2S,3aS)-2-(4-methoxyphenoxy)-3a-prop-2-enyl-2,3,4,5-tetrahydro-1H-pentalene.
What is the SMILES notation for (2S,3aS)-2-(4-methoxyphenoxy)-3a-prop-2-enyl-2,3,4,5-tetrahydro-1H-pentalene?
The canonical SMILES for (2S,3aS)-2-(4-methoxyphenoxy)-3a-prop-2-enyl-2,3,4,5-tetrahydro-1H-pentalene is C=CC[C@]12CCC=C1C[C@@H](Oc1ccc(OC)cc1)C2.
What is the InChIKey of (2S,3aS)-2-(4-methoxyphenoxy)-3a-prop-2-enyl-2,3,4,5-tetrahydro-1H-pentalene?
The InChIKey is YMSDLKZEOWWRSM-QZTJIDSGSA-N. The full InChI is InChI=1S/C18H22O2/c1-3-10-18-11-4-5-14(18)12-17(13-18)20-16-8-6-15(19-2)7-9-16/h3,5-9,17H,1,4,10-13H2,2H3/t17-,18-/m1/s1.
What are the key properties of (2S,3aS)-2-(4-methoxyphenoxy)-3a-prop-2-enyl-2,3,4,5-tetrahydro-1H-pentalene?
(2S,3aS)-2-(4-methoxyphenoxy)-3a-prop-2-enyl-2,3,4,5-tetrahydro-1H-pentalene has a molecular weight of 270.37 g/mol, XLogP of 4.52, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3aS)-2-(4-methoxyphenoxy)-3a-prop-2-enyl-2,3,4,5-tetrahydro-1H-pentalene is sourced from PubChem (CID 134962109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).