1-[(6aR,10aR)-6,6,9-trimethyl-3-(2-methyloctan-2-yl)-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl]-3-methylurea

C27H42N2O2 — CID 46232612

IUPAC1-[(6aR,10aR)-6,6,9-trimethyl-3-(2-methyloctan-2-yl)-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl]-3-methylurea
SMILESCCCCCCC(C)(C)c1cc(NC(=O)NC)c2c(c1)OC(C)(C)[C@@H]1CCC(C)=C[C@@H]21
InChIInChI=1S/C27H42N2O2/c1-8-9-10-11-14-26(3,4)19-16-22(29-25(30)28-7)24-20-15-18(2)12-13-21(20)27(5,6)31-23(24)17-19/h15-17,20-21H,8-14H2,1-7H3,(H2,28,29,30)/t20-,21-/m1/s1
InChIKeyYRIFMORIZIRKHD-NHCUHLMSSA-N
MW426.65 g/mol
LogP7.30
Rot. Bonds7

About 1-[(6aR,10aR)-6,6,9-trimethyl-3-(2-methyloctan-2-yl)-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl]-3-methylurea

1-[(6aR,10aR)-6,6,9-trimethyl-3-(2-methyloctan-2-yl)-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl]-3-methylurea (PubChem CID 46232612) has the molecular formula C27H42N2O2 and a molecular weight of 426.65 g/mol. Its IUPAC name is 1-[(6aR,10aR)-6,6,9-trimethyl-3-(2-methyloctan-2-yl)-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl]-3-methylurea.

Molecular Properties

Compound Name1-[(6aR,10aR)-6,6,9-trimethyl-3-(2-methyloctan-2-yl)-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl]-3-methylurea
PubChem CID46232612
Molecular FormulaC27H42N2O2
Molecular Weight426.65 g/mol
Exact Mass426.32
IUPAC Name1-[(6aR,10aR)-6,6,9-trimethyl-3-(2-methyloctan-2-yl)-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl]-3-methylurea
SMILESCCCCCCC(C)(C)c1cc(NC(=O)NC)c2c(c1)OC(C)(C)[C@@H]1CCC(C)=C[C@@H]21
InChIInChI=1S/C27H42N2O2/c1-8-9-10-11-14-26(3,4)19-16-22(29-25(30)28-7)24-20-15-18(2)12-13-21(20)27(5,6)31-23(24)17-19/h15-17,20-21H,8-14H2,1-7H3,(H2,28,29,30)/t20-,21-/m1/s1
InChIKeyYRIFMORIZIRKHD-NHCUHLMSSA-N
XLogP7.30
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.65
LogP ≤ 57.30
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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Related Compounds

(6aR,10aR)-6,6,9-trimethyl-3-(2-methyloctan-2-yl)-6a,7,8,10a-tetrahydro-6H-benzo[c]chromen-1-amine
CID 46232610
N-((6aR,10aR)-6,6,9-trimethyl-3-(2-methyloctan-2-yl)-6a,7,8,10a-tetrahydro-6H-benzo[c]chromen-1-yl)acetamide
CID 46232611
4-(2-ethylbutyl)-4-hydroxy-N-(3-methyl-5-phenoxyphenyl)piperidine-1-carboxamide
CID 118728423
methyl(6aR,10aR)-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydro-6H-benzo[c]chromen-1-ylcarbamate
CID 46232433
1-methyl-3-((6aR,10aR)-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydro-6H-benzo[c]chromen-1-yl)urea
CID 46232505
N-((6aR,10aR)-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydro-6H-benzo[c]chromen-1-yl)acetamide
CID 46232506
1-(6-Fluoro-2,2-dimethyl-3,4-dihydrochromen-4-yl)-3-(3-methylphenyl)urea
CID 11493614
1-(6-Fluoro-2,2-dimethyl-3,4-dihydrochromen-4-yl)-3-(2-methylphenyl)urea
CID 11674299
1-(6-Fluoro-2,2-dimethyl-3,4-dihydrochromen-4-yl)-3-(3-methoxyphenyl)urea
CID 11674594
1-((6aR,10aR)-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydro-6H-benzo[c]chromen-1-yl)urea
CID 46232435
2-(dimethylamino)-N-((6aR,10aR)-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydro-6H-benzo[c]chromen-1-yl)acetamide
CID 46232507
(6aR,10aR)-N,N,6,6,9-pentamethyl-3-pentyl-6a,7,8,10a-tetrahydro-6H-benzo[c]chromen-1-amine
CID 46232547

Frequently Asked Questions

What is the IUPAC name of 1-[(6aR,10aR)-6,6,9-trimethyl-3-(2-methyloctan-2-yl)-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl]-3-methylurea?
The IUPAC name of 1-[(6aR,10aR)-6,6,9-trimethyl-3-(2-methyloctan-2-yl)-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl]-3-methylurea (CID 46232612) is 1-[(6aR,10aR)-6,6,9-trimethyl-3-(2-methyloctan-2-yl)-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl]-3-methylurea.
What is the SMILES notation for 1-[(6aR,10aR)-6,6,9-trimethyl-3-(2-methyloctan-2-yl)-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl]-3-methylurea?
The canonical SMILES for 1-[(6aR,10aR)-6,6,9-trimethyl-3-(2-methyloctan-2-yl)-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl]-3-methylurea is CCCCCCC(C)(C)c1cc(NC(=O)NC)c2c(c1)OC(C)(C)[C@@H]1CCC(C)=C[C@@H]21.
What is the InChIKey of 1-[(6aR,10aR)-6,6,9-trimethyl-3-(2-methyloctan-2-yl)-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl]-3-methylurea?
The InChIKey is YRIFMORIZIRKHD-NHCUHLMSSA-N. The full InChI is InChI=1S/C27H42N2O2/c1-8-9-10-11-14-26(3,4)19-16-22(29-25(30)28-7)24-20-15-18(2)12-13-21(20)27(5,6)31-23(24)17-19/h15-17,20-21H,8-14H2,1-7H3,(H2,28,29,30)/t20-,21-/m1/s1.
What are the key properties of 1-[(6aR,10aR)-6,6,9-trimethyl-3-(2-methyloctan-2-yl)-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl]-3-methylurea?
1-[(6aR,10aR)-6,6,9-trimethyl-3-(2-methyloctan-2-yl)-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl]-3-methylurea has a molecular weight of 426.65 g/mol, XLogP of 7.30, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6aR,10aR)-6,6,9-trimethyl-3-(2-methyloctan-2-yl)-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl]-3-methylurea is sourced from PubChem (CID 46232612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).