[(2S,2'S,3R,4bS,9S,10S)-9,10-dihydroxy-2',4b,8,8-tetramethyl-1,4-dioxospiro[5,6,7,8a,9,10-hexahydro-3H-phenanthrene-2,1'-cyclopropane]-3-yl] acetate

C22H30O6 — CID 42608209

IUPAC[(2S,2'S,3R,4bS,9S,10S)-9,10-dihydroxy-2',4b,8,8-tetramethyl-1,4-dioxospiro[5,6,7,8a,9,10-hexahydro-3H-phenanthrene-2,1'-cyclopropane]-3-yl] acetate
SMILESCC(=O)O[C@H]1C(=O)C2=C(C(=O)[C@]13C[C@@H]3C)[C@H](O)[C@@H](O)C1C(C)(C)CCC[C@]21C
InChIInChI=1S/C22H30O6/c1-10-9-22(10)18(27)12-13(15(25)19(22)28-11(2)23)21(5)8-6-7-20(3,4)17(21)16(26)14(12)24/h10,14,16-17,19,24,26H,6-9H2,1-5H3/t10-,14-,16+,17?,19-,21+,22+/m0/s1
InChIKeyKRQFDWCFMSSEAM-LYDGKILTSA-N
MW390.48 g/mol
LogP1.96
Rot. Bonds1

About [(2S,2'S,3R,4bS,9S,10S)-9,10-dihydroxy-2',4b,8,8-tetramethyl-1,4-dioxospiro[5,6,7,8a,9,10-hexahydro-3H-phenanthrene-2,1'-cyclopropane]-3-yl] acetate

[(2S,2'S,3R,4bS,9S,10S)-9,10-dihydroxy-2',4b,8,8-tetramethyl-1,4-dioxospiro[5,6,7,8a,9,10-hexahydro-3H-phenanthrene-2,1'-cyclopropane]-3-yl] acetate (PubChem CID 42608209) has the molecular formula C22H30O6 and a molecular weight of 390.48 g/mol. Its IUPAC name is [(2S,2'S,3R,4bS,9S,10S)-9,10-dihydroxy-2',4b,8,8-tetramethyl-1,4-dioxospiro[5,6,7,8a,9,10-hexahydro-3H-phenanthrene-2,1'-cyclopropane]-3-yl] acetate.

Molecular Properties

Compound Name[(2S,2'S,3R,4bS,9S,10S)-9,10-dihydroxy-2',4b,8,8-tetramethyl-1,4-dioxospiro[5,6,7,8a,9,10-hexahydro-3H-phenanthrene-2,1'-cyclopropane]-3-yl] acetate
PubChem CID42608209
Molecular FormulaC22H30O6
Molecular Weight390.48 g/mol
Exact Mass390.20
IUPAC Name[(2S,2'S,3R,4bS,9S,10S)-9,10-dihydroxy-2',4b,8,8-tetramethyl-1,4-dioxospiro[5,6,7,8a,9,10-hexahydro-3H-phenanthrene-2,1'-cyclopropane]-3-yl] acetate
SMILESCC(=O)O[C@H]1C(=O)C2=C(C(=O)[C@]13C[C@@H]3C)[C@H](O)[C@@H](O)C1C(C)(C)CCC[C@]21C
InChIInChI=1S/C22H30O6/c1-10-9-22(10)18(27)12-13(15(25)19(22)28-11(2)23)21(5)8-6-7-20(3,4)17(21)16(26)14(12)24/h10,14,16-17,19,24,26H,6-9H2,1-5H3/t10-,14-,16+,17?,19-,21+,22+/m0/s1
InChIKeyKRQFDWCFMSSEAM-LYDGKILTSA-N
XLogP1.96
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.48
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [(2S,2'S,3R,4bS,9S,10S)-9,10-dihydroxy-2',4b,8,8-tetramethyl-1,4-dioxospiro[5,6,7,8a,9,10-hexahydro-3H-phenanthrene-2,1'-cyclopropane]-3-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2S,2'S,3R,4bS,9S,10S)-9,10-dihydroxy-2',4b,8,8-tetramethyl-1,4-dioxospiro[5,6,7,8a,9,10-hexahydro-3H-phenanthrene-2,1'-cyclopropane]-3-yl] acetate?
The IUPAC name of [(2S,2'S,3R,4bS,9S,10S)-9,10-dihydroxy-2',4b,8,8-tetramethyl-1,4-dioxospiro[5,6,7,8a,9,10-hexahydro-3H-phenanthrene-2,1'-cyclopropane]-3-yl] acetate (CID 42608209) is [(2S,2'S,3R,4bS,9S,10S)-9,10-dihydroxy-2',4b,8,8-tetramethyl-1,4-dioxospiro[5,6,7,8a,9,10-hexahydro-3H-phenanthrene-2,1'-cyclopropane]-3-yl] acetate.
What is the SMILES notation for [(2S,2'S,3R,4bS,9S,10S)-9,10-dihydroxy-2',4b,8,8-tetramethyl-1,4-dioxospiro[5,6,7,8a,9,10-hexahydro-3H-phenanthrene-2,1'-cyclopropane]-3-yl] acetate?
The canonical SMILES for [(2S,2'S,3R,4bS,9S,10S)-9,10-dihydroxy-2',4b,8,8-tetramethyl-1,4-dioxospiro[5,6,7,8a,9,10-hexahydro-3H-phenanthrene-2,1'-cyclopropane]-3-yl] acetate is CC(=O)O[C@H]1C(=O)C2=C(C(=O)[C@]13C[C@@H]3C)[C@H](O)[C@@H](O)C1C(C)(C)CCC[C@]21C.
What is the InChIKey of [(2S,2'S,3R,4bS,9S,10S)-9,10-dihydroxy-2',4b,8,8-tetramethyl-1,4-dioxospiro[5,6,7,8a,9,10-hexahydro-3H-phenanthrene-2,1'-cyclopropane]-3-yl] acetate?
The InChIKey is KRQFDWCFMSSEAM-LYDGKILTSA-N. The full InChI is InChI=1S/C22H30O6/c1-10-9-22(10)18(27)12-13(15(25)19(22)28-11(2)23)21(5)8-6-7-20(3,4)17(21)16(26)14(12)24/h10,14,16-17,19,24,26H,6-9H2,1-5H3/t10-,14-,16+,17?,19-,21+,22+/m0/s1.
What are the key properties of [(2S,2'S,3R,4bS,9S,10S)-9,10-dihydroxy-2',4b,8,8-tetramethyl-1,4-dioxospiro[5,6,7,8a,9,10-hexahydro-3H-phenanthrene-2,1'-cyclopropane]-3-yl] acetate?
[(2S,2'S,3R,4bS,9S,10S)-9,10-dihydroxy-2',4b,8,8-tetramethyl-1,4-dioxospiro[5,6,7,8a,9,10-hexahydro-3H-phenanthrene-2,1'-cyclopropane]-3-yl] acetate has a molecular weight of 390.48 g/mol, XLogP of 1.96, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,2'S,3R,4bS,9S,10S)-9,10-dihydroxy-2',4b,8,8-tetramethyl-1,4-dioxospiro[5,6,7,8a,9,10-hexahydro-3H-phenanthrene-2,1'-cyclopropane]-3-yl] acetate is sourced from PubChem (CID 42608209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).