[(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

C22H26O7 — CID 101317816

IUPAC[(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
SMILESCC(=O)O[C@H]1[C@H]2C(C)=C(C)C(=O)C[C@]2(C)C2=C(C(=O)[C@]3(C[C@@H]3C)[C@@H](O)C2=O)[C@@H]1O
InChIInChI=1S/C22H26O7/c1-8-6-22(8)19(27)13-15(17(26)20(22)28)21(5)7-12(24)9(2)10(3)14(21)18(16(13)25)29-11(4)23/h8,14,16,18,20,25,28H,6-7H2,1-5H3/t8-,14+,16-,18-,20-,21-,22+/m0/s1
InChIKeyUSCKUXUXQDJZGI-IIHXGUGSSA-N
MW402.44 g/mol
LogP1.06
Rot. Bonds1

About [(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

[(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 (PubChem CID 101317816) has the molecular formula C22H26O7 and a molecular weight of 402.44 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID101317816
Molecular FormulaC22H26O7
Molecular Weight402.44 g/mol
Exact Mass402.17
IUPAC Name[(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
SMILESCC(=O)O[C@H]1[C@H]2C(C)=C(C)C(=O)C[C@]2(C)C2=C(C(=O)[C@]3(C[C@@H]3C)[C@@H](O)C2=O)[C@@H]1O
InChIInChI=1S/C22H26O7/c1-8-6-22(8)19(27)13-15(17(26)20(22)28)21(5)7-12(24)9(2)10(3)14(21)18(16(13)25)29-11(4)23/h8,14,16,18,20,25,28H,6-7H2,1-5H3/t8-,14+,16-,18-,20-,21-,22+/m0/s1
InChIKeyUSCKUXUXQDJZGI-IIHXGUGSSA-N
XLogP1.06
TPSA117.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.44
LogP ≤ 51.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze [(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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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 (CID 101317816) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CC(=O)O[C@H]1[C@H]2C(C)=C(C)C(=O)C[C@]2(C)C2=C(C(=O)[C@]3(C[C@@H]3C)[C@@H](O)C2=O)[C@@H]1O.
What is the InChIKey of [(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?
The InChIKey is USCKUXUXQDJZGI-IIHXGUGSSA-N. The full InChI is InChI=1S/C22H26O7/c1-8-6-22(8)19(27)13-15(17(26)20(22)28)21(5)7-12(24)9(2)10(3)14(21)18(16(13)25)29-11(4)23/h8,14,16,18,20,25,28H,6-7H2,1-5H3/t8-,14+,16-,18-,20-,21-,22+/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 402.44 g/mol, XLogP of 1.06, 1 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 101317816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).