(9S,9aR)-2-propyl-1,3,4,8,9,9a-hexahydrobenzo[e]isoindol-9-ol

C15H21NO — CID 67855911

IUPAC(9S,9aR)-2-propyl-1,3,4,8,9,9a-hexahydrobenzo[e]isoindol-9-ol
SMILESCCCN1CC2=C(C1)[C@H]1C(=CC2)C=CC[C@@H]1O
InChIInChI=1S/C15H21NO/c1-2-8-16-9-12-7-6-11-4-3-5-14(17)15(11)13(12)10-16/h3-4,6,14-15,17H,2,5,7-10H2,1H3/t14-,15+/m0/s1
InChIKeyGBVITTAJXHBXTD-LSDHHAIUSA-N
MW231.34 g/mol
LogP2.28
Rot. Bonds2

About (9S,9aR)-2-propyl-1,3,4,8,9,9a-hexahydrobenzo[e]isoindol-9-ol

(9S,9aR)-2-propyl-1,3,4,8,9,9a-hexahydrobenzo[e]isoindol-9-ol (PubChem CID 67855911) has the molecular formula C15H21NO and a molecular weight of 231.34 g/mol. Its IUPAC name is (9S,9aR)-2-propyl-1,3,4,8,9,9a-hexahydrobenzo[e]isoindol-9-ol.

Molecular Properties

Compound Name(9S,9aR)-2-propyl-1,3,4,8,9,9a-hexahydrobenzo[e]isoindol-9-ol
PubChem CID67855911
Molecular FormulaC15H21NO
Molecular Weight231.34 g/mol
Exact Mass231.16
IUPAC Name(9S,9aR)-2-propyl-1,3,4,8,9,9a-hexahydrobenzo[e]isoindol-9-ol
SMILESCCCN1CC2=C(C1)[C@H]1C(=CC2)C=CC[C@@H]1O
InChIInChI=1S/C15H21NO/c1-2-8-16-9-12-7-6-11-4-3-5-14(17)15(11)13(12)10-16/h3-4,6,14-15,17H,2,5,7-10H2,1H3/t14-,15+/m0/s1
InChIKeyGBVITTAJXHBXTD-LSDHHAIUSA-N
XLogP2.28
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.34
LogP ≤ 52.28
H-Bond Donors ≤ 51
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 (9S,9aR)-2-propyl-1,3,4,8,9,9a-hexahydrobenzo[e]isoindol-9-ol?
The IUPAC name of (9S,9aR)-2-propyl-1,3,4,8,9,9a-hexahydrobenzo[e]isoindol-9-ol (CID 67855911) is (9S,9aR)-2-propyl-1,3,4,8,9,9a-hexahydrobenzo[e]isoindol-9-ol.
What is the SMILES notation for (9S,9aR)-2-propyl-1,3,4,8,9,9a-hexahydrobenzo[e]isoindol-9-ol?
The canonical SMILES for (9S,9aR)-2-propyl-1,3,4,8,9,9a-hexahydrobenzo[e]isoindol-9-ol is CCCN1CC2=C(C1)[C@H]1C(=CC2)C=CC[C@@H]1O.
What is the InChIKey of (9S,9aR)-2-propyl-1,3,4,8,9,9a-hexahydrobenzo[e]isoindol-9-ol?
The InChIKey is GBVITTAJXHBXTD-LSDHHAIUSA-N. The full InChI is InChI=1S/C15H21NO/c1-2-8-16-9-12-7-6-11-4-3-5-14(17)15(11)13(12)10-16/h3-4,6,14-15,17H,2,5,7-10H2,1H3/t14-,15+/m0/s1.
What are the key properties of (9S,9aR)-2-propyl-1,3,4,8,9,9a-hexahydrobenzo[e]isoindol-9-ol?
(9S,9aR)-2-propyl-1,3,4,8,9,9a-hexahydrobenzo[e]isoindol-9-ol has a molecular weight of 231.34 g/mol, XLogP of 2.28, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (9S,9aR)-2-propyl-1,3,4,8,9,9a-hexahydrobenzo[e]isoindol-9-ol is sourced from PubChem (CID 67855911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).