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

C26H38O2 — CID 10045453

IUPAC(6aR,10aR)-1-hexyl-6,6,9-trimethyl-1,2,3,4,6a,7,10,10a-octahydronaphtho[1,2-c]isochromen-11-ol
SMILESCCCCCCC1CCCc2c1cc(O)c1c2OC(C)(C)[C@@H]2CC=C(C)C[C@@H]12
InChIInChI=1S/C26H38O2/c1-5-6-7-8-10-18-11-9-12-19-20(18)16-23(27)24-21-15-17(2)13-14-22(21)26(3,4)28-25(19)24/h13,16,18,21-22,27H,5-12,14-15H2,1-4H3/t18?,21-,22-/m1/s1
InChIKeyKGCHJANFUIJJDQ-IPKCRJEZSA-N
MW382.59 g/mol
LogP7.39
Rot. Bonds5

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

(6aR,10aR)-1-hexyl-6,6,9-trimethyl-1,2,3,4,6a,7,10,10a-octahydronaphtho[1,2-c]isochromen-11-ol (PubChem CID 10045453) has the molecular formula C26H38O2 and a molecular weight of 382.59 g/mol. Its IUPAC name is (6aR,10aR)-1-hexyl-6,6,9-trimethyl-1,2,3,4,6a,7,10,10a-octahydronaphtho[1,2-c]isochromen-11-ol.

Molecular Properties

Compound Name(6aR,10aR)-1-hexyl-6,6,9-trimethyl-1,2,3,4,6a,7,10,10a-octahydronaphtho[1,2-c]isochromen-11-ol
PubChem CID10045453
Molecular FormulaC26H38O2
Molecular Weight382.59 g/mol
Exact Mass382.29
IUPAC Name(6aR,10aR)-1-hexyl-6,6,9-trimethyl-1,2,3,4,6a,7,10,10a-octahydronaphtho[1,2-c]isochromen-11-ol
SMILESCCCCCCC1CCCc2c1cc(O)c1c2OC(C)(C)[C@@H]2CC=C(C)C[C@@H]12
InChIInChI=1S/C26H38O2/c1-5-6-7-8-10-18-11-9-12-19-20(18)16-23(27)24-21-15-17(2)13-14-22(21)26(3,4)28-25(19)24/h13,16,18,21-22,27H,5-12,14-15H2,1-4H3/t18?,21-,22-/m1/s1
InChIKeyKGCHJANFUIJJDQ-IPKCRJEZSA-N
XLogP7.39
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.59
LogP ≤ 57.39
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)-1-hexyl-6,6,9-trimethyl-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)-1-hexyl-6,6,9-trimethyl-1,2,3,4,6a,7,10,10a-octahydronaphtho[1,2-c]isochromen-11-ol?
The IUPAC name of (6aR,10aR)-1-hexyl-6,6,9-trimethyl-1,2,3,4,6a,7,10,10a-octahydronaphtho[1,2-c]isochromen-11-ol (CID 10045453) is (6aR,10aR)-1-hexyl-6,6,9-trimethyl-1,2,3,4,6a,7,10,10a-octahydronaphtho[1,2-c]isochromen-11-ol.
What is the SMILES notation for (6aR,10aR)-1-hexyl-6,6,9-trimethyl-1,2,3,4,6a,7,10,10a-octahydronaphtho[1,2-c]isochromen-11-ol?
The canonical SMILES for (6aR,10aR)-1-hexyl-6,6,9-trimethyl-1,2,3,4,6a,7,10,10a-octahydronaphtho[1,2-c]isochromen-11-ol is CCCCCCC1CCCc2c1cc(O)c1c2OC(C)(C)[C@@H]2CC=C(C)C[C@@H]12.
What is the InChIKey of (6aR,10aR)-1-hexyl-6,6,9-trimethyl-1,2,3,4,6a,7,10,10a-octahydronaphtho[1,2-c]isochromen-11-ol?
The InChIKey is KGCHJANFUIJJDQ-IPKCRJEZSA-N. The full InChI is InChI=1S/C26H38O2/c1-5-6-7-8-10-18-11-9-12-19-20(18)16-23(27)24-21-15-17(2)13-14-22(21)26(3,4)28-25(19)24/h13,16,18,21-22,27H,5-12,14-15H2,1-4H3/t18?,21-,22-/m1/s1.
What are the key properties of (6aR,10aR)-1-hexyl-6,6,9-trimethyl-1,2,3,4,6a,7,10,10a-octahydronaphtho[1,2-c]isochromen-11-ol?
(6aR,10aR)-1-hexyl-6,6,9-trimethyl-1,2,3,4,6a,7,10,10a-octahydronaphtho[1,2-c]isochromen-11-ol has a molecular weight of 382.59 g/mol, XLogP of 7.39, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6aR,10aR)-1-hexyl-6,6,9-trimethyl-1,2,3,4,6a,7,10,10a-octahydronaphtho[1,2-c]isochromen-11-ol is sourced from PubChem (CID 10045453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).