(4R,8aR,12S,12aR)-12-[tert-butyl(dimethyl)silyl]oxy-4-methyl-4,5,6,7,8,8a,12,12a-octahydro-1H-3-benzoxecine-2,9-dione

C20H34O4Si — CID 101441367

IUPAC(4R,8aR,12S,12aR)-12-[tert-butyl(dimethyl)silyl]oxy-4-methyl-4,5,6,7,8,8a,12,12a-octahydro-1H-3-benzoxecine-2,9-dione
SMILESC[C@@H]1CCCC[C@H]2C(=O)C=C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]2CC(=O)O1
InChIInChI=1S/C20H34O4Si/c1-14-9-7-8-10-15-16(13-19(22)23-14)18(12-11-17(15)21)24-25(5,6)20(2,3)4/h11-12,14-16,18H,7-10,13H2,1-6H3/t14-,15-,16-,18+/m1/s1
InChIKeyRDXMPAHGVCECIU-KONPQCLYSA-N
MW366.57 g/mol
LogP4.64
Rot. Bonds2

About (4R,8aR,12S,12aR)-12-[tert-butyl(dimethyl)silyl]oxy-4-methyl-4,5,6,7,8,8a,12,12a-octahydro-1H-3-benzoxecine-2,9-dione

(4R,8aR,12S,12aR)-12-[tert-butyl(dimethyl)silyl]oxy-4-methyl-4,5,6,7,8,8a,12,12a-octahydro-1H-3-benzoxecine-2,9-dione (PubChem CID 101441367) has the molecular formula C20H34O4Si and a molecular weight of 366.57 g/mol. Its IUPAC name is (4R,8aR,12S,12aR)-12-[tert-butyl(dimethyl)silyl]oxy-4-methyl-4,5,6,7,8,8a,12,12a-octahydro-1H-3-benzoxecine-2,9-dione.

Molecular Properties

Compound Name(4R,8aR,12S,12aR)-12-[tert-butyl(dimethyl)silyl]oxy-4-methyl-4,5,6,7,8,8a,12,12a-octahydro-1H-3-benzoxecine-2,9-dione
PubChem CID101441367
Molecular FormulaC20H34O4Si
Molecular Weight366.57 g/mol
Exact Mass366.22
IUPAC Name(4R,8aR,12S,12aR)-12-[tert-butyl(dimethyl)silyl]oxy-4-methyl-4,5,6,7,8,8a,12,12a-octahydro-1H-3-benzoxecine-2,9-dione
SMILESC[C@@H]1CCCC[C@H]2C(=O)C=C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]2CC(=O)O1
InChIInChI=1S/C20H34O4Si/c1-14-9-7-8-10-15-16(13-19(22)23-14)18(12-11-17(15)21)24-25(5,6)20(2,3)4/h11-12,14-16,18H,7-10,13H2,1-6H3/t14-,15-,16-,18+/m1/s1
InChIKeyRDXMPAHGVCECIU-KONPQCLYSA-N
XLogP4.64
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.57
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (4R,8aR,12S,12aR)-12-[tert-butyl(dimethyl)silyl]oxy-4-methyl-4,5,6,7,8,8a,12,12a-octahydro-1H-3-benzoxecine-2,9-dione with MolForge

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Related Compounds

PGA1, methyl ester, trimethylsilyl ether
CID 91743543
(4S,8aR,12S,12aR)-12-[tert-butyl(dimethyl)silyl]oxy-4-methyl-4,5,6,7,8,8a,12,12a-octahydro-1H-3-benzoxecine-2,9-dione
CID 11494355
(4S,6Z,8aR,12S,12aR)-12-[tert-butyl(dimethyl)silyl]oxy-4-methyl-4,5,8,8a,10,11,12,12a-octahydro-1H-3-benzoxecine-2,9-dione
CID 16120631
methyl (1S,2S,4aR,8S,8aS)-8-[tert-butyl(dimethyl)silyl]oxy-2-methyl-5-oxo-2,4a,6,7,8,8a-hexahydro-1H-naphthalene-1-carboxylate
CID 134835118
(4R,5R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-5,6-dimethyl-6-(3-oxobutyl)cyclohex-2-en-1-one
CID 134961705
methyl (2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(5-oxocyclopenten-1-yl)methyl]hexanoate
CID 139690358
ethyl (2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(5-oxocyclopenten-1-yl)methyl]hexanoate
CID 139690369
3-epi-GA1, MeTMS
CID 6428805
[(4S,8aR,12S,12aR)-4-methyl-2,9-dioxo-4,5,6,7,8,8a,12,12a-octahydro-1H-3-benzoxecin-12-yl] acetate
CID 11437845
2-[(1R,2S,6R)-2-[tert-butyl(dimethyl)silyl]oxy-6-[(5S)-5-hydroxyhexyl]-5-oxocyclohex-3-en-1-yl]acetic acid
CID 11675385
dimethyl (1S,2R,3S,7R)-7-but-3-enyl-3-[tert-butyl(dimethyl)silyl]oxy-6-oxocyclohept-4-ene-1,2-dicarboxylate
CID 11811680
ethyl 2-[(1R,5R,6R)-6-but-3-enyl-5-[tert-butyl(dimethyl)silyl]oxy-2-oxocyclohex-3-en-1-yl]acetate
CID 101748991

Frequently Asked Questions

What is the IUPAC name of (4R,8aR,12S,12aR)-12-[tert-butyl(dimethyl)silyl]oxy-4-methyl-4,5,6,7,8,8a,12,12a-octahydro-1H-3-benzoxecine-2,9-dione?
The IUPAC name of (4R,8aR,12S,12aR)-12-[tert-butyl(dimethyl)silyl]oxy-4-methyl-4,5,6,7,8,8a,12,12a-octahydro-1H-3-benzoxecine-2,9-dione (CID 101441367) is (4R,8aR,12S,12aR)-12-[tert-butyl(dimethyl)silyl]oxy-4-methyl-4,5,6,7,8,8a,12,12a-octahydro-1H-3-benzoxecine-2,9-dione.
What is the SMILES notation for (4R,8aR,12S,12aR)-12-[tert-butyl(dimethyl)silyl]oxy-4-methyl-4,5,6,7,8,8a,12,12a-octahydro-1H-3-benzoxecine-2,9-dione?
The canonical SMILES for (4R,8aR,12S,12aR)-12-[tert-butyl(dimethyl)silyl]oxy-4-methyl-4,5,6,7,8,8a,12,12a-octahydro-1H-3-benzoxecine-2,9-dione is C[C@@H]1CCCC[C@H]2C(=O)C=C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]2CC(=O)O1.
What is the InChIKey of (4R,8aR,12S,12aR)-12-[tert-butyl(dimethyl)silyl]oxy-4-methyl-4,5,6,7,8,8a,12,12a-octahydro-1H-3-benzoxecine-2,9-dione?
The InChIKey is RDXMPAHGVCECIU-KONPQCLYSA-N. The full InChI is InChI=1S/C20H34O4Si/c1-14-9-7-8-10-15-16(13-19(22)23-14)18(12-11-17(15)21)24-25(5,6)20(2,3)4/h11-12,14-16,18H,7-10,13H2,1-6H3/t14-,15-,16-,18+/m1/s1.
What are the key properties of (4R,8aR,12S,12aR)-12-[tert-butyl(dimethyl)silyl]oxy-4-methyl-4,5,6,7,8,8a,12,12a-octahydro-1H-3-benzoxecine-2,9-dione?
(4R,8aR,12S,12aR)-12-[tert-butyl(dimethyl)silyl]oxy-4-methyl-4,5,6,7,8,8a,12,12a-octahydro-1H-3-benzoxecine-2,9-dione has a molecular weight of 366.57 g/mol, XLogP of 4.64, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,8aR,12S,12aR)-12-[tert-butyl(dimethyl)silyl]oxy-4-methyl-4,5,6,7,8,8a,12,12a-octahydro-1H-3-benzoxecine-2,9-dione is sourced from PubChem (CID 101441367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).