[(2S,2'R,3R,4bS,8aR,9S,10S)-3-acetyloxy-10-hydroxy-2',4b,8,8-tetramethyl-1,4,7-trioxospiro[3,5,6,8a,9,10-hexahydrophenanthrene-2,1'-cyclopropane]-9-yl] acetate

C24H30O8 — CID 163029086

IUPAC[(2S,2'R,3R,4bS,8aR,9S,10S)-3-acetyloxy-10-hydroxy-2',4b,8,8-tetramethyl-1,4,7-trioxospiro[3,5,6,8a,9,10-hexahydrophenanthrene-2,1'-cyclopropane]-9-yl] acetate
SMILESCC(=O)O[C@@H]1[C@@H](O)C2=C(C(=O)[C@H](OC(C)=O)[C@@]3(C[C@H]3C)C2=O)[C@@]2(C)CCC(=O)C(C)(C)[C@H]12
InChIInChI=1S/C24H30O8/c1-10-9-24(10)20(30)14-15(17(29)21(24)32-12(3)26)23(6)8-7-13(27)22(4,5)19(23)18(16(14)28)31-11(2)25/h10,16,18-19,21,28H,7-9H2,1-6H3/t10-,16+,18-,19+,21+,23-,24-/m1/s1
InChIKeyFYXQEJOBAKCJST-MWYNJUPFSA-N
MW446.50 g/mol
LogP1.71
Rot. Bonds2

About [(2S,2'R,3R,4bS,8aR,9S,10S)-3-acetyloxy-10-hydroxy-2',4b,8,8-tetramethyl-1,4,7-trioxospiro[3,5,6,8a,9,10-hexahydrophenanthrene-2,1'-cyclopropane]-9-yl] acetate

[(2S,2'R,3R,4bS,8aR,9S,10S)-3-acetyloxy-10-hydroxy-2',4b,8,8-tetramethyl-1,4,7-trioxospiro[3,5,6,8a,9,10-hexahydrophenanthrene-2,1'-cyclopropane]-9-yl] acetate (PubChem CID 163029086) has the molecular formula C24H30O8 and a molecular weight of 446.50 g/mol. Its IUPAC name is [(2S,2'R,3R,4bS,8aR,9S,10S)-3-acetyloxy-10-hydroxy-2',4b,8,8-tetramethyl-1,4,7-trioxospiro[3,5,6,8a,9,10-hexahydrophenanthrene-2,1'-cyclopropane]-9-yl] acetate.

Molecular Properties

Compound Name[(2S,2'R,3R,4bS,8aR,9S,10S)-3-acetyloxy-10-hydroxy-2',4b,8,8-tetramethyl-1,4,7-trioxospiro[3,5,6,8a,9,10-hexahydrophenanthrene-2,1'-cyclopropane]-9-yl] acetate
PubChem CID163029086
Molecular FormulaC24H30O8
Molecular Weight446.50 g/mol
Exact Mass446.19
IUPAC Name[(2S,2'R,3R,4bS,8aR,9S,10S)-3-acetyloxy-10-hydroxy-2',4b,8,8-tetramethyl-1,4,7-trioxospiro[3,5,6,8a,9,10-hexahydrophenanthrene-2,1'-cyclopropane]-9-yl] acetate
SMILESCC(=O)O[C@@H]1[C@@H](O)C2=C(C(=O)[C@H](OC(C)=O)[C@@]3(C[C@H]3C)C2=O)[C@@]2(C)CCC(=O)C(C)(C)[C@H]12
InChIInChI=1S/C24H30O8/c1-10-9-24(10)20(30)14-15(17(29)21(24)32-12(3)26)23(6)8-7-13(27)22(4,5)19(23)18(16(14)28)31-11(2)25/h10,16,18-19,21,28H,7-9H2,1-6H3/t10-,16+,18-,19+,21+,23-,24-/m1/s1
InChIKeyFYXQEJOBAKCJST-MWYNJUPFSA-N
XLogP1.71
TPSA124.04 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.50
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze [(2S,2'R,3R,4bS,8aR,9S,10S)-3-acetyloxy-10-hydroxy-2',4b,8,8-tetramethyl-1,4,7-trioxospiro[3,5,6,8a,9,10-hexahydrophenanthrene-2,1'-cyclopropane]-9-yl] acetate with MolForge

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[(2S,2'S,3R,4bS,8aS,9S,10S)-3,10-dihydroxy-2',4b,7,8-tetramethyl-1,4,6-trioxospiro[5,8a,9,10-tetrahydro-3H-phenanthrene-2,1'-cyclopropane]-9-yl] acetate
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Frequently Asked Questions

What is the IUPAC name of [(2S,2'R,3R,4bS,8aR,9S,10S)-3-acetyloxy-10-hydroxy-2',4b,8,8-tetramethyl-1,4,7-trioxospiro[3,5,6,8a,9,10-hexahydrophenanthrene-2,1'-cyclopropane]-9-yl] acetate?
The IUPAC name of [(2S,2'R,3R,4bS,8aR,9S,10S)-3-acetyloxy-10-hydroxy-2',4b,8,8-tetramethyl-1,4,7-trioxospiro[3,5,6,8a,9,10-hexahydrophenanthrene-2,1'-cyclopropane]-9-yl] acetate (CID 163029086) is [(2S,2'R,3R,4bS,8aR,9S,10S)-3-acetyloxy-10-hydroxy-2',4b,8,8-tetramethyl-1,4,7-trioxospiro[3,5,6,8a,9,10-hexahydrophenanthrene-2,1'-cyclopropane]-9-yl] acetate.
What is the SMILES notation for [(2S,2'R,3R,4bS,8aR,9S,10S)-3-acetyloxy-10-hydroxy-2',4b,8,8-tetramethyl-1,4,7-trioxospiro[3,5,6,8a,9,10-hexahydrophenanthrene-2,1'-cyclopropane]-9-yl] acetate?
The canonical SMILES for [(2S,2'R,3R,4bS,8aR,9S,10S)-3-acetyloxy-10-hydroxy-2',4b,8,8-tetramethyl-1,4,7-trioxospiro[3,5,6,8a,9,10-hexahydrophenanthrene-2,1'-cyclopropane]-9-yl] acetate is CC(=O)O[C@@H]1[C@@H](O)C2=C(C(=O)[C@H](OC(C)=O)[C@@]3(C[C@H]3C)C2=O)[C@@]2(C)CCC(=O)C(C)(C)[C@H]12.
What is the InChIKey of [(2S,2'R,3R,4bS,8aR,9S,10S)-3-acetyloxy-10-hydroxy-2',4b,8,8-tetramethyl-1,4,7-trioxospiro[3,5,6,8a,9,10-hexahydrophenanthrene-2,1'-cyclopropane]-9-yl] acetate?
The InChIKey is FYXQEJOBAKCJST-MWYNJUPFSA-N. The full InChI is InChI=1S/C24H30O8/c1-10-9-24(10)20(30)14-15(17(29)21(24)32-12(3)26)23(6)8-7-13(27)22(4,5)19(23)18(16(14)28)31-11(2)25/h10,16,18-19,21,28H,7-9H2,1-6H3/t10-,16+,18-,19+,21+,23-,24-/m1/s1.
What are the key properties of [(2S,2'R,3R,4bS,8aR,9S,10S)-3-acetyloxy-10-hydroxy-2',4b,8,8-tetramethyl-1,4,7-trioxospiro[3,5,6,8a,9,10-hexahydrophenanthrene-2,1'-cyclopropane]-9-yl] acetate?
[(2S,2'R,3R,4bS,8aR,9S,10S)-3-acetyloxy-10-hydroxy-2',4b,8,8-tetramethyl-1,4,7-trioxospiro[3,5,6,8a,9,10-hexahydrophenanthrene-2,1'-cyclopropane]-9-yl] acetate has a molecular weight of 446.50 g/mol, XLogP of 1.71, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,2'R,3R,4bS,8aR,9S,10S)-3-acetyloxy-10-hydroxy-2',4b,8,8-tetramethyl-1,4,7-trioxospiro[3,5,6,8a,9,10-hexahydrophenanthrene-2,1'-cyclopropane]-9-yl] acetate is sourced from PubChem (CID 163029086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).