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

C27H41NO2 — CID 46232611

IUPACN-[(6aR,10aR)-6,6,9-trimethyl-3-(2-methyloctan-2-yl)-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl]acetamide
SMILESCCCCCCC(C)(C)c1cc(NC(C)=O)c2c(c1)OC(C)(C)[C@@H]1CCC(C)=C[C@@H]21
InChIInChI=1S/C27H41NO2/c1-8-9-10-11-14-26(4,5)20-16-23(28-19(3)29)25-21-15-18(2)12-13-22(21)27(6,7)30-24(25)17-20/h15-17,21-22H,8-14H2,1-7H3,(H,28,29)/t21-,22-/m1/s1
InChIKeySEWMYSWOUWBGNK-FGZHOGPDSA-N
MW411.63 g/mol
LogP7.50
Rot. Bonds7

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

N-[(6aR,10aR)-6,6,9-trimethyl-3-(2-methyloctan-2-yl)-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl]acetamide (PubChem CID 46232611) has the molecular formula C27H41NO2 and a molecular weight of 411.63 g/mol. Its IUPAC name is N-[(6aR,10aR)-6,6,9-trimethyl-3-(2-methyloctan-2-yl)-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl]acetamide.

Molecular Properties

Compound NameN-[(6aR,10aR)-6,6,9-trimethyl-3-(2-methyloctan-2-yl)-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl]acetamide
PubChem CID46232611
Molecular FormulaC27H41NO2
Molecular Weight411.63 g/mol
Exact Mass411.31
IUPAC NameN-[(6aR,10aR)-6,6,9-trimethyl-3-(2-methyloctan-2-yl)-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl]acetamide
SMILESCCCCCCC(C)(C)c1cc(NC(C)=O)c2c(c1)OC(C)(C)[C@@H]1CCC(C)=C[C@@H]21
InChIInChI=1S/C27H41NO2/c1-8-9-10-11-14-26(4,5)20-16-23(28-19(3)29)25-21-15-18(2)12-13-22(21)27(6,7)30-24(25)17-20/h15-17,21-22H,8-14H2,1-7H3,(H,28,29)/t21-,22-/m1/s1
InChIKeySEWMYSWOUWBGNK-FGZHOGPDSA-N
XLogP7.50
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.63
LogP ≤ 57.50
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'}

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Frequently Asked Questions

What is the IUPAC name of N-[(6aR,10aR)-6,6,9-trimethyl-3-(2-methyloctan-2-yl)-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl]acetamide?
The IUPAC name of N-[(6aR,10aR)-6,6,9-trimethyl-3-(2-methyloctan-2-yl)-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl]acetamide (CID 46232611) is N-[(6aR,10aR)-6,6,9-trimethyl-3-(2-methyloctan-2-yl)-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl]acetamide.
What is the SMILES notation for N-[(6aR,10aR)-6,6,9-trimethyl-3-(2-methyloctan-2-yl)-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl]acetamide?
The canonical SMILES for N-[(6aR,10aR)-6,6,9-trimethyl-3-(2-methyloctan-2-yl)-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl]acetamide is CCCCCCC(C)(C)c1cc(NC(C)=O)c2c(c1)OC(C)(C)[C@@H]1CCC(C)=C[C@@H]21.
What is the InChIKey of N-[(6aR,10aR)-6,6,9-trimethyl-3-(2-methyloctan-2-yl)-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl]acetamide?
The InChIKey is SEWMYSWOUWBGNK-FGZHOGPDSA-N. The full InChI is InChI=1S/C27H41NO2/c1-8-9-10-11-14-26(4,5)20-16-23(28-19(3)29)25-21-15-18(2)12-13-22(21)27(6,7)30-24(25)17-20/h15-17,21-22H,8-14H2,1-7H3,(H,28,29)/t21-,22-/m1/s1.
What are the key properties of N-[(6aR,10aR)-6,6,9-trimethyl-3-(2-methyloctan-2-yl)-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl]acetamide?
N-[(6aR,10aR)-6,6,9-trimethyl-3-(2-methyloctan-2-yl)-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl]acetamide has a molecular weight of 411.63 g/mol, XLogP of 7.50, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6aR,10aR)-6,6,9-trimethyl-3-(2-methyloctan-2-yl)-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl]acetamide is sourced from PubChem (CID 46232611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).