(3aR,4R,8bR)-4-[tert-butyl(dimethyl)silyl]oxy-3a-hydroxy-6,8b-dimethyl-4,5,8,8a-tetrahydro-1H-cyclopenta[e][2]benzofuran-3,7-dione

C19H30O5Si — CID 134946593

IUPAC(3aR,4R,8bR)-4-[tert-butyl(dimethyl)silyl]oxy-3a-hydroxy-6,8b-dimethyl-4,5,8,8a-tetrahydro-1H-cyclopenta[e][2]benzofuran-3,7-dione
SMILESCC1=C2C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@]3(O)C(=O)OC[C@@]3(C)C2CC1=O
InChIInChI=1S/C19H30O5Si/c1-11-12-8-15(24-25(6,7)17(2,3)4)19(22)16(21)23-10-18(19,5)13(12)9-14(11)20/h13,15,22H,8-10H2,1-7H3/t13?,15-,18+,19-/m1/s1
InChIKeyGFJUOLCKXVDLOY-XSFAMKCDSA-N
MW366.53 g/mol
LogP2.98
Rot. Bonds2

About (3aR,4R,8bR)-4-[tert-butyl(dimethyl)silyl]oxy-3a-hydroxy-6,8b-dimethyl-4,5,8,8a-tetrahydro-1H-cyclopenta[e][2]benzofuran-3,7-dione

(3aR,4R,8bR)-4-[tert-butyl(dimethyl)silyl]oxy-3a-hydroxy-6,8b-dimethyl-4,5,8,8a-tetrahydro-1H-cyclopenta[e][2]benzofuran-3,7-dione (PubChem CID 134946593) has the molecular formula C19H30O5Si and a molecular weight of 366.53 g/mol. Its IUPAC name is (3aR,4R,8bR)-4-[tert-butyl(dimethyl)silyl]oxy-3a-hydroxy-6,8b-dimethyl-4,5,8,8a-tetrahydro-1H-cyclopenta[e][2]benzofuran-3,7-dione.

Molecular Properties

Compound Name(3aR,4R,8bR)-4-[tert-butyl(dimethyl)silyl]oxy-3a-hydroxy-6,8b-dimethyl-4,5,8,8a-tetrahydro-1H-cyclopenta[e][2]benzofuran-3,7-dione
PubChem CID134946593
Molecular FormulaC19H30O5Si
Molecular Weight366.53 g/mol
Exact Mass366.19
IUPAC Name(3aR,4R,8bR)-4-[tert-butyl(dimethyl)silyl]oxy-3a-hydroxy-6,8b-dimethyl-4,5,8,8a-tetrahydro-1H-cyclopenta[e][2]benzofuran-3,7-dione
SMILESCC1=C2C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@]3(O)C(=O)OC[C@@]3(C)C2CC1=O
InChIInChI=1S/C19H30O5Si/c1-11-12-8-15(24-25(6,7)17(2,3)4)19(22)16(21)23-10-18(19,5)13(12)9-14(11)20/h13,15,22H,8-10H2,1-7H3/t13?,15-,18+,19-/m1/s1
InChIKeyGFJUOLCKXVDLOY-XSFAMKCDSA-N
XLogP2.98
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.53
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (3aR,4R,8bR)-4-[tert-butyl(dimethyl)silyl]oxy-3a-hydroxy-6,8b-dimethyl-4,5,8,8a-tetrahydro-1H-cyclopenta[e][2]benzofuran-3,7-dione with MolForge

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Related Compounds

(3aR,4R,8aS,8bR)-3a,4-dihydroxy-6,8b-dimethyl-4,5,8,8a-tetrahydro-1H-cyclopenta[e][2]benzofuran-3,7-dione
CID 101792613
(1S,2R,6R,10R,11R)-2-[tert-butyl(dimethyl)silyl]oxy-10-hydroxy-6-methyl-8,12-dioxatetracyclo[9.3.1.01,5.06,10]pentadec-4-ene-9,13-dione
CID 53344063
(3aR,4R,8aR,8bR)-4-[tert-butyl(dimethyl)silyl]oxy-3a-hydroxy-6,8b-dimethyl-4,5,8,8a-tetrahydro-1H-cyclopenta[e][2]benzofuran-3,7-dione
CID 71469480
methyl 2-[(3aR,4R,5aR,6R,8bR)-4-[tert-butyl(dimethyl)silyl]oxy-6,8b-dimethyl-3,7-dioxo-3a-trimethylsilyloxy-1,4,5,6-tetrahydrocyclopenta[e][2]benzofuran-5a-yl]acetate
CID 71469525
(2S)-2,6-dimethyl-10-trimethylsilyloxy-8,12-dioxatetracyclo[9.3.1.01,5.06,10]pentadec-4-ene-3,9,13-trione
CID 134954411
(8aR,8bR)-4-[tert-butyl(dimethyl)silyl]oxy-3a-hydroxy-6,8b-dimethyl-4,5,8,8a-tetrahydro-1H-cyclopenta[e][2]benzofuran-3,7-dione
CID 164673631
(8aR,8bR)-3a,4-dihydroxy-6,8b-dimethyl-4,5,8,8a-tetrahydro-1H-cyclopenta[e][2]benzofuran-3,7-dione
CID 164673632
(3aR,4R,5aS,8bR)-3a,4-dihydroxy-8b-methyl-5a-prop-2-enyl-1,4,5,6-tetrahydrocyclopenta[e][2]benzofuran-3,7-dione
CID 11242905
(1R,2R,6R,10R,11R)-10-hydroxy-2,6-dimethyl-8,12-dioxatetracyclo[9.3.1.01,5.06,10]pentadec-4-ene-3,9,13-trione
CID 101358742
(2R,6R,10R)-10-hydroxy-2,6-dimethyl-8,12-dioxatetracyclo[9.3.1.01,5.06,10]pentadec-4-ene-3,9,13-trione
CID 143183715
(1R,2R,6R,10R,11S)-10-hydroxy-2,6-dimethyl-8,12-dioxatetracyclo[9.3.1.01,5.06,10]pentadec-4-ene-3,9,13-trione
CID 11415102
(1R,2S,6R,10R,11R)-10-hydroxy-2,6-dimethyl-8,12-dioxatetracyclo[9.3.1.01,5.06,10]pentadec-4-ene-3,9,13-trione
CID 71714432

Frequently Asked Questions

What is the IUPAC name of (3aR,4R,8bR)-4-[tert-butyl(dimethyl)silyl]oxy-3a-hydroxy-6,8b-dimethyl-4,5,8,8a-tetrahydro-1H-cyclopenta[e][2]benzofuran-3,7-dione?
The IUPAC name of (3aR,4R,8bR)-4-[tert-butyl(dimethyl)silyl]oxy-3a-hydroxy-6,8b-dimethyl-4,5,8,8a-tetrahydro-1H-cyclopenta[e][2]benzofuran-3,7-dione (CID 134946593) is (3aR,4R,8bR)-4-[tert-butyl(dimethyl)silyl]oxy-3a-hydroxy-6,8b-dimethyl-4,5,8,8a-tetrahydro-1H-cyclopenta[e][2]benzofuran-3,7-dione.
What is the SMILES notation for (3aR,4R,8bR)-4-[tert-butyl(dimethyl)silyl]oxy-3a-hydroxy-6,8b-dimethyl-4,5,8,8a-tetrahydro-1H-cyclopenta[e][2]benzofuran-3,7-dione?
The canonical SMILES for (3aR,4R,8bR)-4-[tert-butyl(dimethyl)silyl]oxy-3a-hydroxy-6,8b-dimethyl-4,5,8,8a-tetrahydro-1H-cyclopenta[e][2]benzofuran-3,7-dione is CC1=C2C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@]3(O)C(=O)OC[C@@]3(C)C2CC1=O.
What is the InChIKey of (3aR,4R,8bR)-4-[tert-butyl(dimethyl)silyl]oxy-3a-hydroxy-6,8b-dimethyl-4,5,8,8a-tetrahydro-1H-cyclopenta[e][2]benzofuran-3,7-dione?
The InChIKey is GFJUOLCKXVDLOY-XSFAMKCDSA-N. The full InChI is InChI=1S/C19H30O5Si/c1-11-12-8-15(24-25(6,7)17(2,3)4)19(22)16(21)23-10-18(19,5)13(12)9-14(11)20/h13,15,22H,8-10H2,1-7H3/t13?,15-,18+,19-/m1/s1.
What are the key properties of (3aR,4R,8bR)-4-[tert-butyl(dimethyl)silyl]oxy-3a-hydroxy-6,8b-dimethyl-4,5,8,8a-tetrahydro-1H-cyclopenta[e][2]benzofuran-3,7-dione?
(3aR,4R,8bR)-4-[tert-butyl(dimethyl)silyl]oxy-3a-hydroxy-6,8b-dimethyl-4,5,8,8a-tetrahydro-1H-cyclopenta[e][2]benzofuran-3,7-dione has a molecular weight of 366.53 g/mol, XLogP of 2.98, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4R,8bR)-4-[tert-butyl(dimethyl)silyl]oxy-3a-hydroxy-6,8b-dimethyl-4,5,8,8a-tetrahydro-1H-cyclopenta[e][2]benzofuran-3,7-dione is sourced from PubChem (CID 134946593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).