(5aS,6S,9aS,9bS)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-9b-hydroxy-6,9a-dimethyl-5a,7,8,9-tetrahydro-1H-benzo[e][2]benzofuran-3,5-dione

C21H34O5Si — CID 138978794

IUPAC(5aS,6S,9aS,9bS)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-9b-hydroxy-6,9a-dimethyl-5a,7,8,9-tetrahydro-1H-benzo[e][2]benzofuran-3,5-dione
SMILESCC(C)(C)[Si](C)(C)OC[C@@]1(C)CCC[C@@]2(C)[C@H]1C(=O)C=C1C(=O)OC[C@@]12O
InChIInChI=1S/C21H34O5Si/c1-18(2,3)27(6,7)26-12-19(4)9-8-10-20(5)16(19)15(22)11-14-17(23)25-13-21(14,20)24/h11,16,24H,8-10,12-13H2,1-7H3/t16-,19+,20-,21+/m0/s1
InChIKeyXAKGAZBRYBSIAW-NASSWSRMSA-N
MW394.58 g/mol
LogP3.62
Rot. Bonds3

About (5aS,6S,9aS,9bS)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-9b-hydroxy-6,9a-dimethyl-5a,7,8,9-tetrahydro-1H-benzo[e][2]benzofuran-3,5-dione

(5aS,6S,9aS,9bS)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-9b-hydroxy-6,9a-dimethyl-5a,7,8,9-tetrahydro-1H-benzo[e][2]benzofuran-3,5-dione (PubChem CID 138978794) has the molecular formula C21H34O5Si and a molecular weight of 394.58 g/mol. Its IUPAC name is (5aS,6S,9aS,9bS)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-9b-hydroxy-6,9a-dimethyl-5a,7,8,9-tetrahydro-1H-benzo[e][2]benzofuran-3,5-dione.

Molecular Properties

Compound Name(5aS,6S,9aS,9bS)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-9b-hydroxy-6,9a-dimethyl-5a,7,8,9-tetrahydro-1H-benzo[e][2]benzofuran-3,5-dione
PubChem CID138978794
Molecular FormulaC21H34O5Si
Molecular Weight394.58 g/mol
Exact Mass394.22
IUPAC Name(5aS,6S,9aS,9bS)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-9b-hydroxy-6,9a-dimethyl-5a,7,8,9-tetrahydro-1H-benzo[e][2]benzofuran-3,5-dione
SMILESCC(C)(C)[Si](C)(C)OC[C@@]1(C)CCC[C@@]2(C)[C@H]1C(=O)C=C1C(=O)OC[C@@]12O
InChIInChI=1S/C21H34O5Si/c1-18(2,3)27(6,7)26-12-19(4)9-8-10-20(5)16(19)15(22)11-14-17(23)25-13-21(14,20)24/h11,16,24H,8-10,12-13H2,1-7H3/t16-,19+,20-,21+/m0/s1
InChIKeyXAKGAZBRYBSIAW-NASSWSRMSA-N
XLogP3.62
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.58
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Cinnamosmolide
CID 12303262
[(3S,4E)-4-[2-[(1R,4aS,5R,8aS)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-5,8a-dimethyl-2-methylidene-6-oxo-1,3,4,4a,7,8-hexahydronaphthalen-1-yl]ethylidene]-5-oxooxolan-3-yl] acetate
CID 145956215
Pereniporin B
CID 161192
(3E,4S)-3-[2-[(1R,4aS,5R,8aS)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-5,8a-dimethyl-2-methylidene-6-oxo-1,3,4,4a,7,8-hexahydronaphthalen-1-yl]ethylidene]-4-hydroxyoxolan-2-one
CID 145949658
[(3R,4E)-4-[2-[(1R,4aS,5R,8aS)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-5,8a-dimethyl-2-methylidene-6-oxo-1,3,4,4a,7,8-hexahydronaphthalen-1-yl]ethylidene]-5-oxooxolan-3-yl] acetate
CID 145958301
(3E,4R)-3-[2-[(1R,4aS,5R,8aS)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-5,8a-dimethyl-2-methylidene-6-oxo-1,3,4,4a,7,8-hexahydronaphthalen-1-yl]ethylidene]-4-hydroxyoxolan-2-one
CID 145958729
(1R,4aR,5S,6R,8aS)-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-[(2E)-2-[(4S)-4-hydroxy-2-oxooxolan-3-ylidene]ethyl]-1,4a-dimethylspiro[3,4,5,7,8,8a-hexahydronaphthalene-6,2'-oxirane]-2-one
CID 145973136
9alpha-Hydroxycinnamolide
CID 183258
(5aS,7S,9aS,9bS)-9b-hydroxy-7,9a-dimethyl-6-methylidene-1,5,5a,7,8,9-hexahydrobenzo[e][2]benzofuran-3-one
CID 636559
(4S,5S)-5-[(4aS,8aR)-5,5,8a-trimethyl-3-oxo-4a,6,7,8-tetrahydro-4H-naphthalen-2-yl]-4-hydroxy-4-propan-2-yloxolan-2-one
CID 10830575
[(1R,4aS,5R,8aS)-5-[(2E)-2-[(4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-oxooxolan-3-ylidene]ethyl]-1,4a-dimethyl-6-methylidene-2-oxo-3,4,5,7,8,8a-hexahydronaphthalen-1-yl]methyl acetate
CID 145950476
(3E,4R)-3-[2-[(1R,4aS,5R,8aS)-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-6-oxo-1,3,4,4a,7,8-hexahydronaphthalen-1-yl]ethylidene]-4-[tert-butyl(dimethyl)silyl]oxyoxolan-2-one
CID 145955473

Frequently Asked Questions

What is the IUPAC name of (5aS,6S,9aS,9bS)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-9b-hydroxy-6,9a-dimethyl-5a,7,8,9-tetrahydro-1H-benzo[e][2]benzofuran-3,5-dione?
The IUPAC name of (5aS,6S,9aS,9bS)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-9b-hydroxy-6,9a-dimethyl-5a,7,8,9-tetrahydro-1H-benzo[e][2]benzofuran-3,5-dione (CID 138978794) is (5aS,6S,9aS,9bS)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-9b-hydroxy-6,9a-dimethyl-5a,7,8,9-tetrahydro-1H-benzo[e][2]benzofuran-3,5-dione.
What is the SMILES notation for (5aS,6S,9aS,9bS)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-9b-hydroxy-6,9a-dimethyl-5a,7,8,9-tetrahydro-1H-benzo[e][2]benzofuran-3,5-dione?
The canonical SMILES for (5aS,6S,9aS,9bS)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-9b-hydroxy-6,9a-dimethyl-5a,7,8,9-tetrahydro-1H-benzo[e][2]benzofuran-3,5-dione is CC(C)(C)[Si](C)(C)OC[C@@]1(C)CCC[C@@]2(C)[C@H]1C(=O)C=C1C(=O)OC[C@@]12O.
What is the InChIKey of (5aS,6S,9aS,9bS)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-9b-hydroxy-6,9a-dimethyl-5a,7,8,9-tetrahydro-1H-benzo[e][2]benzofuran-3,5-dione?
The InChIKey is XAKGAZBRYBSIAW-NASSWSRMSA-N. The full InChI is InChI=1S/C21H34O5Si/c1-18(2,3)27(6,7)26-12-19(4)9-8-10-20(5)16(19)15(22)11-14-17(23)25-13-21(14,20)24/h11,16,24H,8-10,12-13H2,1-7H3/t16-,19+,20-,21+/m0/s1.
What are the key properties of (5aS,6S,9aS,9bS)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-9b-hydroxy-6,9a-dimethyl-5a,7,8,9-tetrahydro-1H-benzo[e][2]benzofuran-3,5-dione?
(5aS,6S,9aS,9bS)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-9b-hydroxy-6,9a-dimethyl-5a,7,8,9-tetrahydro-1H-benzo[e][2]benzofuran-3,5-dione has a molecular weight of 394.58 g/mol, XLogP of 3.62, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5aS,6S,9aS,9bS)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-9b-hydroxy-6,9a-dimethyl-5a,7,8,9-tetrahydro-1H-benzo[e][2]benzofuran-3,5-dione is sourced from PubChem (CID 138978794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).