[(3bS,5R,5aR,6R,7R,9aR,9bR)-5,7-dihydroxy-3b,9b-dimethyl-4-oxospiro[7,8,9,9a,10,11-hexahydro-5H-naphtho[1,2-g][1]benzofuran-6,2'-oxirane]-5a-yl]methyl acetate

C22H28O7 — CID 10716198

IUPAC[(3bS,5R,5aR,6R,7R,9aR,9bR)-5,7-dihydroxy-3b,9b-dimethyl-4-oxospiro[7,8,9,9a,10,11-hexahydro-5H-naphtho[1,2-g][1]benzofuran-6,2'-oxirane]-5a-yl]methyl acetate
SMILESCC(=O)OC[C@@]12[C@@H](O)C(=O)[C@]3(C)c4occc4CC[C@]3(C)[C@H]1CC[C@@H](O)[C@]21CO1
InChIInChI=1S/C22H28O7/c1-12(23)28-10-21-14(4-5-15(24)22(21)11-29-22)19(2)8-6-13-7-9-27-18(13)20(19,3)16(25)17(21)26/h7,9,14-15,17,24,26H,4-6,8,10-11H2,1-3H3/t14-,15-,17+,19-,20-,21+,22-/m1/s1
InChIKeyMGXGMPDTXPLOBK-KKWIGBANSA-N
MW404.46 g/mol
LogP1.52
Rot. Bonds2

About [(3bS,5R,5aR,6R,7R,9aR,9bR)-5,7-dihydroxy-3b,9b-dimethyl-4-oxospiro[7,8,9,9a,10,11-hexahydro-5H-naphtho[1,2-g][1]benzofuran-6,2'-oxirane]-5a-yl]methyl acetate

[(3bS,5R,5aR,6R,7R,9aR,9bR)-5,7-dihydroxy-3b,9b-dimethyl-4-oxospiro[7,8,9,9a,10,11-hexahydro-5H-naphtho[1,2-g][1]benzofuran-6,2'-oxirane]-5a-yl]methyl acetate (PubChem CID 10716198) has the molecular formula C22H28O7 and a molecular weight of 404.46 g/mol. Its IUPAC name is [(3bS,5R,5aR,6R,7R,9aR,9bR)-5,7-dihydroxy-3b,9b-dimethyl-4-oxospiro[7,8,9,9a,10,11-hexahydro-5H-naphtho[1,2-g][1]benzofuran-6,2'-oxirane]-5a-yl]methyl acetate.

Molecular Properties

Compound Name[(3bS,5R,5aR,6R,7R,9aR,9bR)-5,7-dihydroxy-3b,9b-dimethyl-4-oxospiro[7,8,9,9a,10,11-hexahydro-5H-naphtho[1,2-g][1]benzofuran-6,2'-oxirane]-5a-yl]methyl acetate
PubChem CID10716198
Molecular FormulaC22H28O7
Molecular Weight404.46 g/mol
Exact Mass404.18
IUPAC Name[(3bS,5R,5aR,6R,7R,9aR,9bR)-5,7-dihydroxy-3b,9b-dimethyl-4-oxospiro[7,8,9,9a,10,11-hexahydro-5H-naphtho[1,2-g][1]benzofuran-6,2'-oxirane]-5a-yl]methyl acetate
SMILESCC(=O)OC[C@@]12[C@@H](O)C(=O)[C@]3(C)c4occc4CC[C@]3(C)[C@H]1CC[C@@H](O)[C@]21CO1
InChIInChI=1S/C22H28O7/c1-12(23)28-10-21-14(4-5-15(24)22(21)11-29-22)19(2)8-6-13-7-9-27-18(13)20(19,3)16(25)17(21)26/h7,9,14-15,17,24,26H,4-6,8,10-11H2,1-3H3/t14-,15-,17+,19-,20-,21+,22-/m1/s1
InChIKeyMGXGMPDTXPLOBK-KKWIGBANSA-N
XLogP1.52
TPSA109.50 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.46
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze [(3bS,5R,5aR,6R,7R,9aR,9bR)-5,7-dihydroxy-3b,9b-dimethyl-4-oxospiro[7,8,9,9a,10,11-hexahydro-5H-naphtho[1,2-g][1]benzofuran-6,2'-oxirane]-5a-yl]methyl acetate with MolForge

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Related Compounds

[(3S,4R,4aR,5S,7R,8S,8aR)-8-[2-acetyloxy-2-(furan-3-yl)ethyl]-3,5-dihydroxy-7,8-dimethylspiro[2,3,5,6,7,8a-hexahydro-1H-naphthalene-4,2'-oxirane]-4a-yl]methyl acetate
CID 15109174
[(3S,4R,4aR,5R,7S,8R,8aR)-3-acetyloxy-8-[2-(furan-3-yl)ethyl]-5-hydroxy-7,8-dimethyl-6-oxospiro[1,2,3,5,7,8a-hexahydronaphthalene-4,2'-oxirane]-4a-yl]methyl acetate
CID 14845536
CID 163043055
CID 163043055
[(1R,2R,3S,7R,9R,10R,11S,12S)-11-bromo-3,10-dihydroxy-1,5-dimethyl-4-oxospiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-2-yl]methyl acetate
CID 10409700
[(1S,2S,5S,8R,9S,10S,11R,12R,15R,18R)-9,10,15,18-tetrahydroxy-12-methyl-6-methylidene-7-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-12-yl]methyl acetate
CID 91895323
(17-hydroxy-12-methyl-8-oxapentacyclo[14.2.1.01,13.04,12.05,9]nonadeca-5(9),6,10-trien-17-yl)methyl acetate
CID 3260293
[(1R,4R,9S,10S,11S,13S)-11-hydroxy-5,5-dimethyl-14-methylidene-15-oxo-9-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methyl acetate
CID 12040981
CID 11145571
CID 11145571
[(4R,4aR,5R,6R,7S,8aR)-5-acetyloxy-8-[2-(furan-2-yl)-2-hydroxyethyl]-6-hydroxy-7,8-dimethylspiro[2,3,5,6,7,8a-hexahydro-1H-naphthalene-4,2'-oxirane]-4a-yl]methyl acetate
CID 11091620
(1,2-dihydroxy-5-oxocyclopentyl)methyl acetate
CID 130146422
[(1S,2R,9R,10R,11S)-10,11-dihydroxy-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-2-yl]methyl acetate
CID 45359154
[3b-(acetyloxymethyl)-8-hydroxy-6,9a-dimethyl-7-oxo-4,5,5a,9b,10,11-hexahydronaphtho[2,1-e][2]benzofuran-6-yl]methyl acetate
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Frequently Asked Questions

What is the IUPAC name of [(3bS,5R,5aR,6R,7R,9aR,9bR)-5,7-dihydroxy-3b,9b-dimethyl-4-oxospiro[7,8,9,9a,10,11-hexahydro-5H-naphtho[1,2-g][1]benzofuran-6,2'-oxirane]-5a-yl]methyl acetate?
The IUPAC name of [(3bS,5R,5aR,6R,7R,9aR,9bR)-5,7-dihydroxy-3b,9b-dimethyl-4-oxospiro[7,8,9,9a,10,11-hexahydro-5H-naphtho[1,2-g][1]benzofuran-6,2'-oxirane]-5a-yl]methyl acetate (CID 10716198) is [(3bS,5R,5aR,6R,7R,9aR,9bR)-5,7-dihydroxy-3b,9b-dimethyl-4-oxospiro[7,8,9,9a,10,11-hexahydro-5H-naphtho[1,2-g][1]benzofuran-6,2'-oxirane]-5a-yl]methyl acetate.
What is the SMILES notation for [(3bS,5R,5aR,6R,7R,9aR,9bR)-5,7-dihydroxy-3b,9b-dimethyl-4-oxospiro[7,8,9,9a,10,11-hexahydro-5H-naphtho[1,2-g][1]benzofuran-6,2'-oxirane]-5a-yl]methyl acetate?
The canonical SMILES for [(3bS,5R,5aR,6R,7R,9aR,9bR)-5,7-dihydroxy-3b,9b-dimethyl-4-oxospiro[7,8,9,9a,10,11-hexahydro-5H-naphtho[1,2-g][1]benzofuran-6,2'-oxirane]-5a-yl]methyl acetate is CC(=O)OC[C@@]12[C@@H](O)C(=O)[C@]3(C)c4occc4CC[C@]3(C)[C@H]1CC[C@@H](O)[C@]21CO1.
What is the InChIKey of [(3bS,5R,5aR,6R,7R,9aR,9bR)-5,7-dihydroxy-3b,9b-dimethyl-4-oxospiro[7,8,9,9a,10,11-hexahydro-5H-naphtho[1,2-g][1]benzofuran-6,2'-oxirane]-5a-yl]methyl acetate?
The InChIKey is MGXGMPDTXPLOBK-KKWIGBANSA-N. The full InChI is InChI=1S/C22H28O7/c1-12(23)28-10-21-14(4-5-15(24)22(21)11-29-22)19(2)8-6-13-7-9-27-18(13)20(19,3)16(25)17(21)26/h7,9,14-15,17,24,26H,4-6,8,10-11H2,1-3H3/t14-,15-,17+,19-,20-,21+,22-/m1/s1.
What are the key properties of [(3bS,5R,5aR,6R,7R,9aR,9bR)-5,7-dihydroxy-3b,9b-dimethyl-4-oxospiro[7,8,9,9a,10,11-hexahydro-5H-naphtho[1,2-g][1]benzofuran-6,2'-oxirane]-5a-yl]methyl acetate?
[(3bS,5R,5aR,6R,7R,9aR,9bR)-5,7-dihydroxy-3b,9b-dimethyl-4-oxospiro[7,8,9,9a,10,11-hexahydro-5H-naphtho[1,2-g][1]benzofuran-6,2'-oxirane]-5a-yl]methyl acetate has a molecular weight of 404.46 g/mol, XLogP of 1.52, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3bS,5R,5aR,6R,7R,9aR,9bR)-5,7-dihydroxy-3b,9b-dimethyl-4-oxospiro[7,8,9,9a,10,11-hexahydro-5H-naphtho[1,2-g][1]benzofuran-6,2'-oxirane]-5a-yl]methyl acetate is sourced from PubChem (CID 10716198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).