methyl (4bR,8aS)-4b-ethyl-7-oxo-5,6,8,8a,9,10-hexahydrophenanthrene-2-carboxylate;methyl (4'bR,8'aS)-4'b-ethylspiro[1,3-dioxolane-2,7'-5,6,8,8a,9,10-hexahydrophenanthrene]-2'-carboxylate

C38H48O7 — CID 159410940

IUPACmethyl (4bR,8aS)-4b-ethyl-7-oxo-5,6,8,8a,9,10-hexahydrophenanthrene-2-carboxylate;methyl (4'bR,8'aS)-4'b-ethylspiro[1,3-dioxolane-2,7'-5,6,8,8a,9,10-hexahydrophenanthrene]-2'-carboxylate
SMILESCC[C@@]12CCC(=O)C[C@@H]1CCc1cc(C(=O)OC)ccc12.CC[C@@]12CCC3(C[C@@H]1CCc1cc(C(=O)OC)ccc12)OCCO3
InChIInChI=1S/C20H26O4.C18H22O3/c1-3-19-8-9-20(23-10-11-24-20)13-16(19)6-4-14-12-15(18(21)22-2)5-7-17(14)19;1-3-18-9-8-15(19)11-14(18)6-4-12-10-13(17(20)21-2)5-7-16(12)18/h5,7,12,16H,3-4,6,8-11,13H2,1-2H3;5,7,10,14H,3-4,6,8-9,11H2,1-2H3/t16-,19+;14-,18+/m00/s1
InChIKeyLOOMFHKSWSAVBY-RMCQHDQZSA-N
MW616.80 g/mol
LogP7.05
Rot. Bonds4

About methyl (4bR,8aS)-4b-ethyl-7-oxo-5,6,8,8a,9,10-hexahydrophenanthrene-2-carboxylate;methyl (4'bR,8'aS)-4'b-ethylspiro[1,3-dioxolane-2,7'-5,6,8,8a,9,10-hexahydrophenanthrene]-2'-carboxylate

methyl (4bR,8aS)-4b-ethyl-7-oxo-5,6,8,8a,9,10-hexahydrophenanthrene-2-carboxylate;methyl (4'bR,8'aS)-4'b-ethylspiro[1,3-dioxolane-2,7'-5,6,8,8a,9,10-hexahydrophenanthrene]-2'-carboxylate (PubChem CID 159410940) has the molecular formula C38H48O7 and a molecular weight of 616.80 g/mol. Its IUPAC name is methyl (4bR,8aS)-4b-ethyl-7-oxo-5,6,8,8a,9,10-hexahydrophenanthrene-2-carboxylate;methyl (4'bR,8'aS)-4'b-ethylspiro[1,3-dioxolane-2,7'-5,6,8,8a,9,10-hexahydrophenanthrene]-2'-carboxylate.

Molecular Properties

Compound Namemethyl (4bR,8aS)-4b-ethyl-7-oxo-5,6,8,8a,9,10-hexahydrophenanthrene-2-carboxylate;methyl (4'bR,8'aS)-4'b-ethylspiro[1,3-dioxolane-2,7'-5,6,8,8a,9,10-hexahydrophenanthrene]-2'-carboxylate
PubChem CID159410940
Molecular FormulaC38H48O7
Molecular Weight616.80 g/mol
Exact Mass616.34
IUPAC Namemethyl (4bR,8aS)-4b-ethyl-7-oxo-5,6,8,8a,9,10-hexahydrophenanthrene-2-carboxylate;methyl (4'bR,8'aS)-4'b-ethylspiro[1,3-dioxolane-2,7'-5,6,8,8a,9,10-hexahydrophenanthrene]-2'-carboxylate
SMILESCC[C@@]12CCC(=O)C[C@@H]1CCc1cc(C(=O)OC)ccc12.CC[C@@]12CCC3(C[C@@H]1CCc1cc(C(=O)OC)ccc12)OCCO3
InChIInChI=1S/C20H26O4.C18H22O3/c1-3-19-8-9-20(23-10-11-24-20)13-16(19)6-4-14-12-15(18(21)22-2)5-7-17(14)19;1-3-18-9-8-15(19)11-14(18)6-4-12-10-13(17(20)21-2)5-7-16(12)18/h5,7,12,16H,3-4,6,8-11,13H2,1-2H3;5,7,10,14H,3-4,6,8-9,11H2,1-2H3/t16-,19+;14-,18+/m00/s1
InChIKeyLOOMFHKSWSAVBY-RMCQHDQZSA-N
XLogP7.05
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.80
LogP ≤ 57.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl (4bR,8aS)-4b-ethyl-7-oxo-5,6,8,8a,9,10-hexahydrophenanthrene-2-carboxylate;methyl (4'bR,8'aS)-4'b-ethylspiro[1,3-dioxolane-2,7'-5,6,8,8a,9,10-hexahydrophenanthrene]-2'-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (4bR,8aS)-4b-ethyl-7-oxo-5,6,8,8a,9,10-hexahydrophenanthrene-2-carboxylate;methyl (4'bR,8'aS)-4'b-ethylspiro[1,3-dioxolane-2,7'-5,6,8,8a,9,10-hexahydrophenanthrene]-2'-carboxylate?
The IUPAC name of methyl (4bR,8aS)-4b-ethyl-7-oxo-5,6,8,8a,9,10-hexahydrophenanthrene-2-carboxylate;methyl (4'bR,8'aS)-4'b-ethylspiro[1,3-dioxolane-2,7'-5,6,8,8a,9,10-hexahydrophenanthrene]-2'-carboxylate (CID 159410940) is methyl (4bR,8aS)-4b-ethyl-7-oxo-5,6,8,8a,9,10-hexahydrophenanthrene-2-carboxylate;methyl (4'bR,8'aS)-4'b-ethylspiro[1,3-dioxolane-2,7'-5,6,8,8a,9,10-hexahydrophenanthrene]-2'-carboxylate.
What is the SMILES notation for methyl (4bR,8aS)-4b-ethyl-7-oxo-5,6,8,8a,9,10-hexahydrophenanthrene-2-carboxylate;methyl (4'bR,8'aS)-4'b-ethylspiro[1,3-dioxolane-2,7'-5,6,8,8a,9,10-hexahydrophenanthrene]-2'-carboxylate?
The canonical SMILES for methyl (4bR,8aS)-4b-ethyl-7-oxo-5,6,8,8a,9,10-hexahydrophenanthrene-2-carboxylate;methyl (4'bR,8'aS)-4'b-ethylspiro[1,3-dioxolane-2,7'-5,6,8,8a,9,10-hexahydrophenanthrene]-2'-carboxylate is CC[C@@]12CCC(=O)C[C@@H]1CCc1cc(C(=O)OC)ccc12.CC[C@@]12CCC3(C[C@@H]1CCc1cc(C(=O)OC)ccc12)OCCO3.
What is the InChIKey of methyl (4bR,8aS)-4b-ethyl-7-oxo-5,6,8,8a,9,10-hexahydrophenanthrene-2-carboxylate;methyl (4'bR,8'aS)-4'b-ethylspiro[1,3-dioxolane-2,7'-5,6,8,8a,9,10-hexahydrophenanthrene]-2'-carboxylate?
The InChIKey is LOOMFHKSWSAVBY-RMCQHDQZSA-N. The full InChI is InChI=1S/C20H26O4.C18H22O3/c1-3-19-8-9-20(23-10-11-24-20)13-16(19)6-4-14-12-15(18(21)22-2)5-7-17(14)19;1-3-18-9-8-15(19)11-14(18)6-4-12-10-13(17(20)21-2)5-7-16(12)18/h5,7,12,16H,3-4,6,8-11,13H2,1-2H3;5,7,10,14H,3-4,6,8-9,11H2,1-2H3/t16-,19+;14-,18+/m00/s1.
What are the key properties of methyl (4bR,8aS)-4b-ethyl-7-oxo-5,6,8,8a,9,10-hexahydrophenanthrene-2-carboxylate;methyl (4'bR,8'aS)-4'b-ethylspiro[1,3-dioxolane-2,7'-5,6,8,8a,9,10-hexahydrophenanthrene]-2'-carboxylate?
methyl (4bR,8aS)-4b-ethyl-7-oxo-5,6,8,8a,9,10-hexahydrophenanthrene-2-carboxylate;methyl (4'bR,8'aS)-4'b-ethylspiro[1,3-dioxolane-2,7'-5,6,8,8a,9,10-hexahydrophenanthrene]-2'-carboxylate has a molecular weight of 616.80 g/mol, XLogP of 7.05, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4bR,8aS)-4b-ethyl-7-oxo-5,6,8,8a,9,10-hexahydrophenanthrene-2-carboxylate;methyl (4'bR,8'aS)-4'b-ethylspiro[1,3-dioxolane-2,7'-5,6,8,8a,9,10-hexahydrophenanthrene]-2'-carboxylate is sourced from PubChem (CID 159410940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).