[(6aS,10aR)-6,6-dimethyl-3-(2-methyloctan-2-yl)-9-oxo-7,8,10,10a-tetrahydro-6aH-benzo[c]chromen-1-yl] 2,2-dimethyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate

C37H59NO6 — CID 166758551

IUPAC[(6aS,10aR)-6,6-dimethyl-3-(2-methyloctan-2-yl)-9-oxo-7,8,10,10a-tetrahydro-6aH-benzo[c]chromen-1-yl] 2,2-dimethyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
SMILESCCCCCCC(C)(C)c1cc(OC(=O)C(C)(C)CCCCNC(=O)OC(C)(C)C)c2c(c1)OC(C)(C)[C@H]1CCC(=O)C[C@@H]21
InChIInChI=1S/C37H59NO6/c1-11-12-13-14-19-35(5,6)25-22-29(31-27-24-26(39)17-18-28(27)37(9,10)43-30(31)23-25)42-32(40)36(7,8)20-15-16-21-38-33(41)44-34(2,3)4/h22-23,27-28H,11-21,24H2,1-10H3,(H,38,41)/t27-,28+/m1/s1
InChIKeyRCGPFCYXHAXHLN-IZLXSDGUSA-N
MW613.88 g/mol
LogP9.19
Rot. Bonds13

About [(6aS,10aR)-6,6-dimethyl-3-(2-methyloctan-2-yl)-9-oxo-7,8,10,10a-tetrahydro-6aH-benzo[c]chromen-1-yl] 2,2-dimethyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate

[(6aS,10aR)-6,6-dimethyl-3-(2-methyloctan-2-yl)-9-oxo-7,8,10,10a-tetrahydro-6aH-benzo[c]chromen-1-yl] 2,2-dimethyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate (PubChem CID 166758551) has the molecular formula C37H59NO6 and a molecular weight of 613.88 g/mol. Its IUPAC name is [(6aS,10aR)-6,6-dimethyl-3-(2-methyloctan-2-yl)-9-oxo-7,8,10,10a-tetrahydro-6aH-benzo[c]chromen-1-yl] 2,2-dimethyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate.

Molecular Properties

Compound Name[(6aS,10aR)-6,6-dimethyl-3-(2-methyloctan-2-yl)-9-oxo-7,8,10,10a-tetrahydro-6aH-benzo[c]chromen-1-yl] 2,2-dimethyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
PubChem CID166758551
Molecular FormulaC37H59NO6
Molecular Weight613.88 g/mol
Exact Mass613.43
IUPAC Name[(6aS,10aR)-6,6-dimethyl-3-(2-methyloctan-2-yl)-9-oxo-7,8,10,10a-tetrahydro-6aH-benzo[c]chromen-1-yl] 2,2-dimethyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
SMILESCCCCCCC(C)(C)c1cc(OC(=O)C(C)(C)CCCCNC(=O)OC(C)(C)C)c2c(c1)OC(C)(C)[C@H]1CCC(=O)C[C@@H]21
InChIInChI=1S/C37H59NO6/c1-11-12-13-14-19-35(5,6)25-22-29(31-27-24-26(39)17-18-28(27)37(9,10)43-30(31)23-25)42-32(40)36(7,8)20-15-16-21-38-33(41)44-34(2,3)4/h22-23,27-28H,11-21,24H2,1-10H3,(H,38,41)/t27-,28+/m1/s1
InChIKeyRCGPFCYXHAXHLN-IZLXSDGUSA-N
XLogP9.19
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.88
LogP ≤ 59.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(6aS,10aR)-6,6-dimethyl-3-(2-methyloctan-2-yl)-9-oxo-7,8,10,10a-tetrahydro-6aH-benzo[c]chromen-1-yl] 2,2-dimethyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(6aS,10aR)-6,6-dimethyl-3-(2-methyloctan-2-yl)-9-oxo-7,8,10,10a-tetrahydro-6aH-benzo[c]chromen-1-yl] 2,2-dimethyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate?
The IUPAC name of [(6aS,10aR)-6,6-dimethyl-3-(2-methyloctan-2-yl)-9-oxo-7,8,10,10a-tetrahydro-6aH-benzo[c]chromen-1-yl] 2,2-dimethyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate (CID 166758551) is [(6aS,10aR)-6,6-dimethyl-3-(2-methyloctan-2-yl)-9-oxo-7,8,10,10a-tetrahydro-6aH-benzo[c]chromen-1-yl] 2,2-dimethyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate.
What is the SMILES notation for [(6aS,10aR)-6,6-dimethyl-3-(2-methyloctan-2-yl)-9-oxo-7,8,10,10a-tetrahydro-6aH-benzo[c]chromen-1-yl] 2,2-dimethyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate?
The canonical SMILES for [(6aS,10aR)-6,6-dimethyl-3-(2-methyloctan-2-yl)-9-oxo-7,8,10,10a-tetrahydro-6aH-benzo[c]chromen-1-yl] 2,2-dimethyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate is CCCCCCC(C)(C)c1cc(OC(=O)C(C)(C)CCCCNC(=O)OC(C)(C)C)c2c(c1)OC(C)(C)[C@H]1CCC(=O)C[C@@H]21.
What is the InChIKey of [(6aS,10aR)-6,6-dimethyl-3-(2-methyloctan-2-yl)-9-oxo-7,8,10,10a-tetrahydro-6aH-benzo[c]chromen-1-yl] 2,2-dimethyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate?
The InChIKey is RCGPFCYXHAXHLN-IZLXSDGUSA-N. The full InChI is InChI=1S/C37H59NO6/c1-11-12-13-14-19-35(5,6)25-22-29(31-27-24-26(39)17-18-28(27)37(9,10)43-30(31)23-25)42-32(40)36(7,8)20-15-16-21-38-33(41)44-34(2,3)4/h22-23,27-28H,11-21,24H2,1-10H3,(H,38,41)/t27-,28+/m1/s1.
What are the key properties of [(6aS,10aR)-6,6-dimethyl-3-(2-methyloctan-2-yl)-9-oxo-7,8,10,10a-tetrahydro-6aH-benzo[c]chromen-1-yl] 2,2-dimethyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate?
[(6aS,10aR)-6,6-dimethyl-3-(2-methyloctan-2-yl)-9-oxo-7,8,10,10a-tetrahydro-6aH-benzo[c]chromen-1-yl] 2,2-dimethyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate has a molecular weight of 613.88 g/mol, XLogP of 9.19, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(6aS,10aR)-6,6-dimethyl-3-(2-methyloctan-2-yl)-9-oxo-7,8,10,10a-tetrahydro-6aH-benzo[c]chromen-1-yl] 2,2-dimethyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate is sourced from PubChem (CID 166758551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).