[4-(benzylcarbamoyloxy)-8-[2-(4-hydroxy-6-oxooxan-2-yl)ethyl]-3,7-dimethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl] 2,2-dimethylbutanoate

C33H49NO7 — CID 14726104

IUPAC[4-(benzylcarbamoyloxy)-8-[2-(4-hydroxy-6-oxooxan-2-yl)ethyl]-3,7-dimethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl] 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OC1CC(C)C(OC(=O)NCc2ccccc2)C2CCC(C)C(CCC3CC(O)CC(=O)O3)C12
InChIInChI=1S/C33H49NO7/c1-6-33(4,5)31(37)40-27-16-21(3)30(41-32(38)34-19-22-10-8-7-9-11-22)26-14-12-20(2)25(29(26)27)15-13-24-17-23(35)18-28(36)39-24/h7-11,20-21,23-27,29-30,35H,6,12-19H2,1-5H3,(H,34,38)
InChIKeyZUURLVDIZFDZJT-UHFFFAOYSA-N
MW571.76 g/mol
LogP5.79
Rot. Bonds9

About [4-(benzylcarbamoyloxy)-8-[2-(4-hydroxy-6-oxooxan-2-yl)ethyl]-3,7-dimethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl] 2,2-dimethylbutanoate

[4-(benzylcarbamoyloxy)-8-[2-(4-hydroxy-6-oxooxan-2-yl)ethyl]-3,7-dimethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl] 2,2-dimethylbutanoate (PubChem CID 14726104) has the molecular formula C33H49NO7 and a molecular weight of 571.76 g/mol. Its IUPAC name is [4-(benzylcarbamoyloxy)-8-[2-(4-hydroxy-6-oxooxan-2-yl)ethyl]-3,7-dimethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl] 2,2-dimethylbutanoate.

Molecular Properties

Compound Name[4-(benzylcarbamoyloxy)-8-[2-(4-hydroxy-6-oxooxan-2-yl)ethyl]-3,7-dimethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl] 2,2-dimethylbutanoate
PubChem CID14726104
Molecular FormulaC33H49NO7
Molecular Weight571.76 g/mol
Exact Mass571.35
IUPAC Name[4-(benzylcarbamoyloxy)-8-[2-(4-hydroxy-6-oxooxan-2-yl)ethyl]-3,7-dimethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl] 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OC1CC(C)C(OC(=O)NCc2ccccc2)C2CCC(C)C(CCC3CC(O)CC(=O)O3)C12
InChIInChI=1S/C33H49NO7/c1-6-33(4,5)31(37)40-27-16-21(3)30(41-32(38)34-19-22-10-8-7-9-11-22)26-14-12-20(2)25(29(26)27)15-13-24-17-23(35)18-28(36)39-24/h7-11,20-21,23-27,29-30,35H,6,12-19H2,1-5H3,(H,34,38)
InChIKeyZUURLVDIZFDZJT-UHFFFAOYSA-N
XLogP5.79
TPSA111.16 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.76
LogP ≤ 55.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze [4-(benzylcarbamoyloxy)-8-[2-(4-hydroxy-6-oxooxan-2-yl)ethyl]-3,7-dimethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl] 2,2-dimethylbutanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [4-(benzylcarbamoyloxy)-8-[2-(4-hydroxy-6-oxooxan-2-yl)ethyl]-3,7-dimethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl] 2,2-dimethylbutanoate?
The IUPAC name of [4-(benzylcarbamoyloxy)-8-[2-(4-hydroxy-6-oxooxan-2-yl)ethyl]-3,7-dimethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl] 2,2-dimethylbutanoate (CID 14726104) is [4-(benzylcarbamoyloxy)-8-[2-(4-hydroxy-6-oxooxan-2-yl)ethyl]-3,7-dimethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl] 2,2-dimethylbutanoate.
What is the SMILES notation for [4-(benzylcarbamoyloxy)-8-[2-(4-hydroxy-6-oxooxan-2-yl)ethyl]-3,7-dimethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl] 2,2-dimethylbutanoate?
The canonical SMILES for [4-(benzylcarbamoyloxy)-8-[2-(4-hydroxy-6-oxooxan-2-yl)ethyl]-3,7-dimethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl] 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OC1CC(C)C(OC(=O)NCc2ccccc2)C2CCC(C)C(CCC3CC(O)CC(=O)O3)C12.
What is the InChIKey of [4-(benzylcarbamoyloxy)-8-[2-(4-hydroxy-6-oxooxan-2-yl)ethyl]-3,7-dimethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl] 2,2-dimethylbutanoate?
The InChIKey is ZUURLVDIZFDZJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H49NO7/c1-6-33(4,5)31(37)40-27-16-21(3)30(41-32(38)34-19-22-10-8-7-9-11-22)26-14-12-20(2)25(29(26)27)15-13-24-17-23(35)18-28(36)39-24/h7-11,20-21,23-27,29-30,35H,6,12-19H2,1-5H3,(H,34,38).
What are the key properties of [4-(benzylcarbamoyloxy)-8-[2-(4-hydroxy-6-oxooxan-2-yl)ethyl]-3,7-dimethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl] 2,2-dimethylbutanoate?
[4-(benzylcarbamoyloxy)-8-[2-(4-hydroxy-6-oxooxan-2-yl)ethyl]-3,7-dimethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl] 2,2-dimethylbutanoate has a molecular weight of 571.76 g/mol, XLogP of 5.79, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(benzylcarbamoyloxy)-8-[2-(4-hydroxy-6-oxooxan-2-yl)ethyl]-3,7-dimethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl] 2,2-dimethylbutanoate is sourced from PubChem (CID 14726104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).