[(2'S,4aS,6R,7S,9S,10S,10aS)-6,10-dihydroxy-1,2,2',4a-tetramethyl-5,8-dioxospiro[3,4,6,9,10,10a-hexahydrophenanthrene-7,1'-cyclopropane]-9-yl] acetate

C22H28O6 — CID 71676380

IUPAC[(2'S,4aS,6R,7S,9S,10S,10aS)-6,10-dihydroxy-1,2,2',4a-tetramethyl-5,8-dioxospiro[3,4,6,9,10,10a-hexahydrophenanthrene-7,1'-cyclopropane]-9-yl] acetate
SMILESCC(=O)O[C@H]1C2=C(C(=O)[C@H](O)[C@@]3(C[C@@H]3C)C2=O)[C@@]2(C)CCC(C)=C(C)[C@@H]2[C@@H]1O
InChIInChI=1S/C22H28O6/c1-9-6-7-21(5)14(11(9)3)16(24)18(28-12(4)23)13-15(21)17(25)20(27)22(19(13)26)8-10(22)2/h10,14,16,18,20,24,27H,6-8H2,1-5H3/t10-,14+,16-,18-,20-,21-,22+/m0/s1
InChIKeyCOUCVOMLOCIVHG-OXSKGJAVSA-N
MW388.46 g/mol
LogP1.88
Rot. Bonds1

About [(2'S,4aS,6R,7S,9S,10S,10aS)-6,10-dihydroxy-1,2,2',4a-tetramethyl-5,8-dioxospiro[3,4,6,9,10,10a-hexahydrophenanthrene-7,1'-cyclopropane]-9-yl] acetate

[(2'S,4aS,6R,7S,9S,10S,10aS)-6,10-dihydroxy-1,2,2',4a-tetramethyl-5,8-dioxospiro[3,4,6,9,10,10a-hexahydrophenanthrene-7,1'-cyclopropane]-9-yl] acetate (PubChem CID 71676380) has the molecular formula C22H28O6 and a molecular weight of 388.46 g/mol. Its IUPAC name is [(2'S,4aS,6R,7S,9S,10S,10aS)-6,10-dihydroxy-1,2,2',4a-tetramethyl-5,8-dioxospiro[3,4,6,9,10,10a-hexahydrophenanthrene-7,1'-cyclopropane]-9-yl] acetate.

Molecular Properties

Compound Name[(2'S,4aS,6R,7S,9S,10S,10aS)-6,10-dihydroxy-1,2,2',4a-tetramethyl-5,8-dioxospiro[3,4,6,9,10,10a-hexahydrophenanthrene-7,1'-cyclopropane]-9-yl] acetate
PubChem CID71676380
Molecular FormulaC22H28O6
Molecular Weight388.46 g/mol
Exact Mass388.19
IUPAC Name[(2'S,4aS,6R,7S,9S,10S,10aS)-6,10-dihydroxy-1,2,2',4a-tetramethyl-5,8-dioxospiro[3,4,6,9,10,10a-hexahydrophenanthrene-7,1'-cyclopropane]-9-yl] acetate
SMILESCC(=O)O[C@H]1C2=C(C(=O)[C@H](O)[C@@]3(C[C@@H]3C)C2=O)[C@@]2(C)CCC(C)=C(C)[C@@H]2[C@@H]1O
InChIInChI=1S/C22H28O6/c1-9-6-7-21(5)14(11(9)3)16(24)18(28-12(4)23)13-15(21)17(25)20(27)22(19(13)26)8-10(22)2/h10,14,16,18,20,24,27H,6-8H2,1-5H3/t10-,14+,16-,18-,20-,21-,22+/m0/s1
InChIKeyCOUCVOMLOCIVHG-OXSKGJAVSA-N
XLogP1.88
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.46
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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

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Frequently Asked Questions

What is the IUPAC name of [(2'S,4aS,6R,7S,9S,10S,10aS)-6,10-dihydroxy-1,2,2',4a-tetramethyl-5,8-dioxospiro[3,4,6,9,10,10a-hexahydrophenanthrene-7,1'-cyclopropane]-9-yl] acetate?
The IUPAC name of [(2'S,4aS,6R,7S,9S,10S,10aS)-6,10-dihydroxy-1,2,2',4a-tetramethyl-5,8-dioxospiro[3,4,6,9,10,10a-hexahydrophenanthrene-7,1'-cyclopropane]-9-yl] acetate (CID 71676380) is [(2'S,4aS,6R,7S,9S,10S,10aS)-6,10-dihydroxy-1,2,2',4a-tetramethyl-5,8-dioxospiro[3,4,6,9,10,10a-hexahydrophenanthrene-7,1'-cyclopropane]-9-yl] acetate.
What is the SMILES notation for [(2'S,4aS,6R,7S,9S,10S,10aS)-6,10-dihydroxy-1,2,2',4a-tetramethyl-5,8-dioxospiro[3,4,6,9,10,10a-hexahydrophenanthrene-7,1'-cyclopropane]-9-yl] acetate?
The canonical SMILES for [(2'S,4aS,6R,7S,9S,10S,10aS)-6,10-dihydroxy-1,2,2',4a-tetramethyl-5,8-dioxospiro[3,4,6,9,10,10a-hexahydrophenanthrene-7,1'-cyclopropane]-9-yl] acetate is CC(=O)O[C@H]1C2=C(C(=O)[C@H](O)[C@@]3(C[C@@H]3C)C2=O)[C@@]2(C)CCC(C)=C(C)[C@@H]2[C@@H]1O.
What is the InChIKey of [(2'S,4aS,6R,7S,9S,10S,10aS)-6,10-dihydroxy-1,2,2',4a-tetramethyl-5,8-dioxospiro[3,4,6,9,10,10a-hexahydrophenanthrene-7,1'-cyclopropane]-9-yl] acetate?
The InChIKey is COUCVOMLOCIVHG-OXSKGJAVSA-N. The full InChI is InChI=1S/C22H28O6/c1-9-6-7-21(5)14(11(9)3)16(24)18(28-12(4)23)13-15(21)17(25)20(27)22(19(13)26)8-10(22)2/h10,14,16,18,20,24,27H,6-8H2,1-5H3/t10-,14+,16-,18-,20-,21-,22+/m0/s1.
What are the key properties of [(2'S,4aS,6R,7S,9S,10S,10aS)-6,10-dihydroxy-1,2,2',4a-tetramethyl-5,8-dioxospiro[3,4,6,9,10,10a-hexahydrophenanthrene-7,1'-cyclopropane]-9-yl] acetate?
[(2'S,4aS,6R,7S,9S,10S,10aS)-6,10-dihydroxy-1,2,2',4a-tetramethyl-5,8-dioxospiro[3,4,6,9,10,10a-hexahydrophenanthrene-7,1'-cyclopropane]-9-yl] acetate has a molecular weight of 388.46 g/mol, XLogP of 1.88, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2'S,4aS,6R,7S,9S,10S,10aS)-6,10-dihydroxy-1,2,2',4a-tetramethyl-5,8-dioxospiro[3,4,6,9,10,10a-hexahydrophenanthrene-7,1'-cyclopropane]-9-yl] acetate is sourced from PubChem (CID 71676380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).