[(6aR,10aR)-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl]urea

C22H32N2O2 — CID 46232435

IUPAC[(6aR,10aR)-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl]urea
SMILESCCCCCc1cc(NC(N)=O)c2c(c1)OC(C)(C)[C@@H]1CCC(C)=C[C@@H]21
InChIInChI=1S/C22H32N2O2/c1-5-6-7-8-15-12-18(24-21(23)25)20-16-11-14(2)9-10-17(16)22(3,4)26-19(20)13-15/h11-13,16-17H,5-10H2,1-4H3,(H3,23,24,25)/t16-,17-/m1/s1
InChIKeyNSXPHGOSDJTOEQ-IAGOWNOFSA-N
MW356.51 g/mol
LogP5.52
Rot. Bonds5

About [(6aR,10aR)-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl]urea

[(6aR,10aR)-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl]urea (PubChem CID 46232435) has the molecular formula C22H32N2O2 and a molecular weight of 356.51 g/mol. Its IUPAC name is [(6aR,10aR)-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl]urea.

Molecular Properties

Compound Name[(6aR,10aR)-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl]urea
PubChem CID46232435
Molecular FormulaC22H32N2O2
Molecular Weight356.51 g/mol
Exact Mass356.25
IUPAC Name[(6aR,10aR)-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl]urea
SMILESCCCCCc1cc(NC(N)=O)c2c(c1)OC(C)(C)[C@@H]1CCC(C)=C[C@@H]21
InChIInChI=1S/C22H32N2O2/c1-5-6-7-8-15-12-18(24-21(23)25)20-16-11-14(2)9-10-17(16)22(3,4)26-19(20)13-15/h11-13,16-17H,5-10H2,1-4H3,(H3,23,24,25)/t16-,17-/m1/s1
InChIKeyNSXPHGOSDJTOEQ-IAGOWNOFSA-N
XLogP5.52
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.51
LogP ≤ 55.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(6aR,10aR)-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl]urea?
The IUPAC name of [(6aR,10aR)-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl]urea (CID 46232435) is [(6aR,10aR)-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl]urea.
What is the SMILES notation for [(6aR,10aR)-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl]urea?
The canonical SMILES for [(6aR,10aR)-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl]urea is CCCCCc1cc(NC(N)=O)c2c(c1)OC(C)(C)[C@@H]1CCC(C)=C[C@@H]21.
What is the InChIKey of [(6aR,10aR)-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl]urea?
The InChIKey is NSXPHGOSDJTOEQ-IAGOWNOFSA-N. The full InChI is InChI=1S/C22H32N2O2/c1-5-6-7-8-15-12-18(24-21(23)25)20-16-11-14(2)9-10-17(16)22(3,4)26-19(20)13-15/h11-13,16-17H,5-10H2,1-4H3,(H3,23,24,25)/t16-,17-/m1/s1.
What are the key properties of [(6aR,10aR)-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl]urea?
[(6aR,10aR)-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl]urea has a molecular weight of 356.51 g/mol, XLogP of 5.52, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(6aR,10aR)-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl]urea is sourced from PubChem (CID 46232435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).