(6aR,10aR)-6,6,9-trimethyl-1-pentyl-1,2,3,4,6a,7,10,10a-octahydronaphtho[1,2-c]isochromen-11-ol

C25H36O2 — CID 100983928

IUPAC(6aR,10aR)-6,6,9-trimethyl-1-pentyl-1,2,3,4,6a,7,10,10a-octahydronaphtho[1,2-c]isochromen-11-ol
SMILESCCCCCC1CCCc2c1cc(O)c1c2OC(C)(C)[C@@H]2CC=C(C)C[C@@H]12
InChIInChI=1S/C25H36O2/c1-5-6-7-9-17-10-8-11-18-19(17)15-22(26)23-20-14-16(2)12-13-21(20)25(3,4)27-24(18)23/h12,15,17,20-21,26H,5-11,13-14H2,1-4H3/t17?,20-,21-/m1/s1
InChIKeyOTQWDRFEQZJHSG-LTGQRPFBSA-N
MW368.56 g/mol
LogP7.00
Rot. Bonds4

About (6aR,10aR)-6,6,9-trimethyl-1-pentyl-1,2,3,4,6a,7,10,10a-octahydronaphtho[1,2-c]isochromen-11-ol

(6aR,10aR)-6,6,9-trimethyl-1-pentyl-1,2,3,4,6a,7,10,10a-octahydronaphtho[1,2-c]isochromen-11-ol (PubChem CID 100983928) has the molecular formula C25H36O2 and a molecular weight of 368.56 g/mol. Its IUPAC name is (6aR,10aR)-6,6,9-trimethyl-1-pentyl-1,2,3,4,6a,7,10,10a-octahydronaphtho[1,2-c]isochromen-11-ol.

Molecular Properties

Compound Name(6aR,10aR)-6,6,9-trimethyl-1-pentyl-1,2,3,4,6a,7,10,10a-octahydronaphtho[1,2-c]isochromen-11-ol
PubChem CID100983928
Molecular FormulaC25H36O2
Molecular Weight368.56 g/mol
Exact Mass368.27
IUPAC Name(6aR,10aR)-6,6,9-trimethyl-1-pentyl-1,2,3,4,6a,7,10,10a-octahydronaphtho[1,2-c]isochromen-11-ol
SMILESCCCCCC1CCCc2c1cc(O)c1c2OC(C)(C)[C@@H]2CC=C(C)C[C@@H]12
InChIInChI=1S/C25H36O2/c1-5-6-7-9-17-10-8-11-18-19(17)15-22(26)23-20-14-16(2)12-13-21(20)25(3,4)27-24(18)23/h12,15,17,20-21,26H,5-11,13-14H2,1-4H3/t17?,20-,21-/m1/s1
InChIKeyOTQWDRFEQZJHSG-LTGQRPFBSA-N
XLogP7.00
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.56
LogP ≤ 57.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (6aR,10aR)-6,6,9-trimethyl-1-pentyl-1,2,3,4,6a,7,10,10a-octahydronaphtho[1,2-c]isochromen-11-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6aR,10aR)-6,6,9-trimethyl-1-pentyl-1,2,3,4,6a,7,10,10a-octahydronaphtho[1,2-c]isochromen-11-ol?
The IUPAC name of (6aR,10aR)-6,6,9-trimethyl-1-pentyl-1,2,3,4,6a,7,10,10a-octahydronaphtho[1,2-c]isochromen-11-ol (CID 100983928) is (6aR,10aR)-6,6,9-trimethyl-1-pentyl-1,2,3,4,6a,7,10,10a-octahydronaphtho[1,2-c]isochromen-11-ol.
What is the SMILES notation for (6aR,10aR)-6,6,9-trimethyl-1-pentyl-1,2,3,4,6a,7,10,10a-octahydronaphtho[1,2-c]isochromen-11-ol?
The canonical SMILES for (6aR,10aR)-6,6,9-trimethyl-1-pentyl-1,2,3,4,6a,7,10,10a-octahydronaphtho[1,2-c]isochromen-11-ol is CCCCCC1CCCc2c1cc(O)c1c2OC(C)(C)[C@@H]2CC=C(C)C[C@@H]12.
What is the InChIKey of (6aR,10aR)-6,6,9-trimethyl-1-pentyl-1,2,3,4,6a,7,10,10a-octahydronaphtho[1,2-c]isochromen-11-ol?
The InChIKey is OTQWDRFEQZJHSG-LTGQRPFBSA-N. The full InChI is InChI=1S/C25H36O2/c1-5-6-7-9-17-10-8-11-18-19(17)15-22(26)23-20-14-16(2)12-13-21(20)25(3,4)27-24(18)23/h12,15,17,20-21,26H,5-11,13-14H2,1-4H3/t17?,20-,21-/m1/s1.
What are the key properties of (6aR,10aR)-6,6,9-trimethyl-1-pentyl-1,2,3,4,6a,7,10,10a-octahydronaphtho[1,2-c]isochromen-11-ol?
(6aR,10aR)-6,6,9-trimethyl-1-pentyl-1,2,3,4,6a,7,10,10a-octahydronaphtho[1,2-c]isochromen-11-ol has a molecular weight of 368.56 g/mol, XLogP of 7.00, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6aR,10aR)-6,6,9-trimethyl-1-pentyl-1,2,3,4,6a,7,10,10a-octahydronaphtho[1,2-c]isochromen-11-ol is sourced from PubChem (CID 100983928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).