(4aR,12bR)-2,5,5-trimethyl-9-pentyl-1,4,4a,8,9,10,11,12b-octahydronaphtho[3,2-c]isochromen-12-ol

C25H36O2 — CID 10339049

IUPAC(4aR,12bR)-2,5,5-trimethyl-9-pentyl-1,4,4a,8,9,10,11,12b-octahydronaphtho[3,2-c]isochromen-12-ol
SMILESCCCCCC1CCc2c(cc3c(c2O)[C@@H]2CC(C)=CC[C@H]2C(C)(C)O3)C1
InChIInChI=1S/C25H36O2/c1-5-6-7-8-17-10-11-19-18(14-17)15-22-23(24(19)26)20-13-16(2)9-12-21(20)25(3,4)27-22/h9,15,17,20-21,26H,5-8,10-14H2,1-4H3/t17?,20-,21-/m1/s1
InChIKeyQZNJFXSEKJPBLV-LTGQRPFBSA-N
MW368.56 g/mol
LogP6.69
Rot. Bonds4

About (4aR,12bR)-2,5,5-trimethyl-9-pentyl-1,4,4a,8,9,10,11,12b-octahydronaphtho[3,2-c]isochromen-12-ol

(4aR,12bR)-2,5,5-trimethyl-9-pentyl-1,4,4a,8,9,10,11,12b-octahydronaphtho[3,2-c]isochromen-12-ol (PubChem CID 10339049) has the molecular formula C25H36O2 and a molecular weight of 368.56 g/mol. Its IUPAC name is (4aR,12bR)-2,5,5-trimethyl-9-pentyl-1,4,4a,8,9,10,11,12b-octahydronaphtho[3,2-c]isochromen-12-ol.

Molecular Properties

Compound Name(4aR,12bR)-2,5,5-trimethyl-9-pentyl-1,4,4a,8,9,10,11,12b-octahydronaphtho[3,2-c]isochromen-12-ol
PubChem CID10339049
Molecular FormulaC25H36O2
Molecular Weight368.56 g/mol
Exact Mass368.27
IUPAC Name(4aR,12bR)-2,5,5-trimethyl-9-pentyl-1,4,4a,8,9,10,11,12b-octahydronaphtho[3,2-c]isochromen-12-ol
SMILESCCCCCC1CCc2c(cc3c(c2O)[C@@H]2CC(C)=CC[C@H]2C(C)(C)O3)C1
InChIInChI=1S/C25H36O2/c1-5-6-7-8-17-10-11-19-18(14-17)15-22-23(24(19)26)20-13-16(2)9-12-21(20)25(3,4)27-22/h9,15,17,20-21,26H,5-8,10-14H2,1-4H3/t17?,20-,21-/m1/s1
InChIKeyQZNJFXSEKJPBLV-LTGQRPFBSA-N
XLogP6.69
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 ≤ 56.69
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 (4aR,12bR)-2,5,5-trimethyl-9-pentyl-1,4,4a,8,9,10,11,12b-octahydronaphtho[3,2-c]isochromen-12-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aR,12bR)-2,5,5-trimethyl-9-pentyl-1,4,4a,8,9,10,11,12b-octahydronaphtho[3,2-c]isochromen-12-ol?
The IUPAC name of (4aR,12bR)-2,5,5-trimethyl-9-pentyl-1,4,4a,8,9,10,11,12b-octahydronaphtho[3,2-c]isochromen-12-ol (CID 10339049) is (4aR,12bR)-2,5,5-trimethyl-9-pentyl-1,4,4a,8,9,10,11,12b-octahydronaphtho[3,2-c]isochromen-12-ol.
What is the SMILES notation for (4aR,12bR)-2,5,5-trimethyl-9-pentyl-1,4,4a,8,9,10,11,12b-octahydronaphtho[3,2-c]isochromen-12-ol?
The canonical SMILES for (4aR,12bR)-2,5,5-trimethyl-9-pentyl-1,4,4a,8,9,10,11,12b-octahydronaphtho[3,2-c]isochromen-12-ol is CCCCCC1CCc2c(cc3c(c2O)[C@@H]2CC(C)=CC[C@H]2C(C)(C)O3)C1.
What is the InChIKey of (4aR,12bR)-2,5,5-trimethyl-9-pentyl-1,4,4a,8,9,10,11,12b-octahydronaphtho[3,2-c]isochromen-12-ol?
The InChIKey is QZNJFXSEKJPBLV-LTGQRPFBSA-N. The full InChI is InChI=1S/C25H36O2/c1-5-6-7-8-17-10-11-19-18(14-17)15-22-23(24(19)26)20-13-16(2)9-12-21(20)25(3,4)27-22/h9,15,17,20-21,26H,5-8,10-14H2,1-4H3/t17?,20-,21-/m1/s1.
What are the key properties of (4aR,12bR)-2,5,5-trimethyl-9-pentyl-1,4,4a,8,9,10,11,12b-octahydronaphtho[3,2-c]isochromen-12-ol?
(4aR,12bR)-2,5,5-trimethyl-9-pentyl-1,4,4a,8,9,10,11,12b-octahydronaphtho[3,2-c]isochromen-12-ol has a molecular weight of 368.56 g/mol, XLogP of 6.69, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,12bR)-2,5,5-trimethyl-9-pentyl-1,4,4a,8,9,10,11,12b-octahydronaphtho[3,2-c]isochromen-12-ol is sourced from PubChem (CID 10339049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).