(2-cyclohexyloxy-2-oxoethyl) 7-hydroxy-1,4a-dimethyl-7-propan-2-yl-3,4,4b,5,6,8,8a,9,10,10a-decahydro-2H-phenanthrene-1-carboxylate

C28H46O5 — CID 23599965

IUPAC(2-cyclohexyloxy-2-oxoethyl) 7-hydroxy-1,4a-dimethyl-7-propan-2-yl-3,4,4b,5,6,8,8a,9,10,10a-decahydro-2H-phenanthrene-1-carboxylate
SMILESCC(C)C1(O)CCC2C(CCC3C(C)(C(=O)OCC(=O)OC4CCCCC4)CCCC23C)C1
InChIInChI=1S/C28H46O5/c1-19(2)28(31)16-13-22-20(17-28)11-12-23-26(22,3)14-8-15-27(23,4)25(30)32-18-24(29)33-21-9-6-5-7-10-21/h19-23,31H,5-18H2,1-4H3
InChIKeyXDYXIAPEZSYZTK-UHFFFAOYSA-N
MW462.67 g/mol
LogP5.82
Rot. Bonds5

About (2-cyclohexyloxy-2-oxoethyl) 7-hydroxy-1,4a-dimethyl-7-propan-2-yl-3,4,4b,5,6,8,8a,9,10,10a-decahydro-2H-phenanthrene-1-carboxylate

(2-cyclohexyloxy-2-oxoethyl) 7-hydroxy-1,4a-dimethyl-7-propan-2-yl-3,4,4b,5,6,8,8a,9,10,10a-decahydro-2H-phenanthrene-1-carboxylate (PubChem CID 23599965) has the molecular formula C28H46O5 and a molecular weight of 462.67 g/mol. Its IUPAC name is (2-cyclohexyloxy-2-oxoethyl) 7-hydroxy-1,4a-dimethyl-7-propan-2-yl-3,4,4b,5,6,8,8a,9,10,10a-decahydro-2H-phenanthrene-1-carboxylate.

Molecular Properties

Compound Name(2-cyclohexyloxy-2-oxoethyl) 7-hydroxy-1,4a-dimethyl-7-propan-2-yl-3,4,4b,5,6,8,8a,9,10,10a-decahydro-2H-phenanthrene-1-carboxylate
PubChem CID23599965
Molecular FormulaC28H46O5
Molecular Weight462.67 g/mol
Exact Mass462.33
IUPAC Name(2-cyclohexyloxy-2-oxoethyl) 7-hydroxy-1,4a-dimethyl-7-propan-2-yl-3,4,4b,5,6,8,8a,9,10,10a-decahydro-2H-phenanthrene-1-carboxylate
SMILESCC(C)C1(O)CCC2C(CCC3C(C)(C(=O)OCC(=O)OC4CCCCC4)CCCC23C)C1
InChIInChI=1S/C28H46O5/c1-19(2)28(31)16-13-22-20(17-28)11-12-23-26(22,3)14-8-15-27(23,4)25(30)32-18-24(29)33-21-9-6-5-7-10-21/h19-23,31H,5-18H2,1-4H3
InChIKeyXDYXIAPEZSYZTK-UHFFFAOYSA-N
XLogP5.82
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.67
LogP ≤ 55.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2-cyclohexyloxy-2-oxoethyl) 7-hydroxy-1,4a-dimethyl-7-propan-2-yl-3,4,4b,5,6,8,8a,9,10,10a-decahydro-2H-phenanthrene-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2-cyclohexyloxy-2-oxoethyl) 7-hydroxy-1,4a-dimethyl-7-propan-2-yl-3,4,4b,5,6,8,8a,9,10,10a-decahydro-2H-phenanthrene-1-carboxylate?
The IUPAC name of (2-cyclohexyloxy-2-oxoethyl) 7-hydroxy-1,4a-dimethyl-7-propan-2-yl-3,4,4b,5,6,8,8a,9,10,10a-decahydro-2H-phenanthrene-1-carboxylate (CID 23599965) is (2-cyclohexyloxy-2-oxoethyl) 7-hydroxy-1,4a-dimethyl-7-propan-2-yl-3,4,4b,5,6,8,8a,9,10,10a-decahydro-2H-phenanthrene-1-carboxylate.
What is the SMILES notation for (2-cyclohexyloxy-2-oxoethyl) 7-hydroxy-1,4a-dimethyl-7-propan-2-yl-3,4,4b,5,6,8,8a,9,10,10a-decahydro-2H-phenanthrene-1-carboxylate?
The canonical SMILES for (2-cyclohexyloxy-2-oxoethyl) 7-hydroxy-1,4a-dimethyl-7-propan-2-yl-3,4,4b,5,6,8,8a,9,10,10a-decahydro-2H-phenanthrene-1-carboxylate is CC(C)C1(O)CCC2C(CCC3C(C)(C(=O)OCC(=O)OC4CCCCC4)CCCC23C)C1.
What is the InChIKey of (2-cyclohexyloxy-2-oxoethyl) 7-hydroxy-1,4a-dimethyl-7-propan-2-yl-3,4,4b,5,6,8,8a,9,10,10a-decahydro-2H-phenanthrene-1-carboxylate?
The InChIKey is XDYXIAPEZSYZTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H46O5/c1-19(2)28(31)16-13-22-20(17-28)11-12-23-26(22,3)14-8-15-27(23,4)25(30)32-18-24(29)33-21-9-6-5-7-10-21/h19-23,31H,5-18H2,1-4H3.
What are the key properties of (2-cyclohexyloxy-2-oxoethyl) 7-hydroxy-1,4a-dimethyl-7-propan-2-yl-3,4,4b,5,6,8,8a,9,10,10a-decahydro-2H-phenanthrene-1-carboxylate?
(2-cyclohexyloxy-2-oxoethyl) 7-hydroxy-1,4a-dimethyl-7-propan-2-yl-3,4,4b,5,6,8,8a,9,10,10a-decahydro-2H-phenanthrene-1-carboxylate has a molecular weight of 462.67 g/mol, XLogP of 5.82, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-cyclohexyloxy-2-oxoethyl) 7-hydroxy-1,4a-dimethyl-7-propan-2-yl-3,4,4b,5,6,8,8a,9,10,10a-decahydro-2H-phenanthrene-1-carboxylate is sourced from PubChem (CID 23599965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).