(4S,8aR,12S,12aR)-12-[tert-butyl(dimethyl)silyl]oxy-4-methyl-4,5,6,7,8,8a,10,11,12,12a-decahydro-1H-benzo[d]oxecine-2,9-dione

C20H36O4Si — CID 24764394

IUPAC(4S,8aR,12S,12aR)-12-[tert-butyl(dimethyl)silyl]oxy-4-methyl-4,5,6,7,8,8a,10,11,12,12a-decahydro-1H-benzo[d]oxecine-2,9-dione
SMILESC[C@H]1CCCC[C@H]2C(=O)CC[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]2CC(=O)O1
InChIInChI=1S/C20H36O4Si/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/h14-16,18H,7-13H2,1-6H3/t14-,15+,16+,18-/m0/s1
InChIKeyOKQHBMSKXVMDHM-LHHMISFZSA-N
MW368.59 g/mol
LogP4.87
Rot. Bonds2

About (4S,8aR,12S,12aR)-12-[tert-butyl(dimethyl)silyl]oxy-4-methyl-4,5,6,7,8,8a,10,11,12,12a-decahydro-1H-benzo[d]oxecine-2,9-dione

(4S,8aR,12S,12aR)-12-[tert-butyl(dimethyl)silyl]oxy-4-methyl-4,5,6,7,8,8a,10,11,12,12a-decahydro-1H-benzo[d]oxecine-2,9-dione (PubChem CID 24764394) has the molecular formula C20H36O4Si and a molecular weight of 368.59 g/mol. Its IUPAC name is (4S,8aR,12S,12aR)-12-[tert-butyl(dimethyl)silyl]oxy-4-methyl-4,5,6,7,8,8a,10,11,12,12a-decahydro-1H-benzo[d]oxecine-2,9-dione.

Molecular Properties

Compound Name(4S,8aR,12S,12aR)-12-[tert-butyl(dimethyl)silyl]oxy-4-methyl-4,5,6,7,8,8a,10,11,12,12a-decahydro-1H-benzo[d]oxecine-2,9-dione
PubChem CID24764394
Molecular FormulaC20H36O4Si
Molecular Weight368.59 g/mol
Exact Mass368.24
IUPAC Name(4S,8aR,12S,12aR)-12-[tert-butyl(dimethyl)silyl]oxy-4-methyl-4,5,6,7,8,8a,10,11,12,12a-decahydro-1H-benzo[d]oxecine-2,9-dione
SMILESC[C@H]1CCCC[C@H]2C(=O)CC[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]2CC(=O)O1
InChIInChI=1S/C20H36O4Si/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/h14-16,18H,7-13H2,1-6H3/t14-,15+,16+,18-/m0/s1
InChIKeyOKQHBMSKXVMDHM-LHHMISFZSA-N
XLogP4.87
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.59
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (4S,8aR,12S,12aR)-12-[tert-butyl(dimethyl)silyl]oxy-4-methyl-4,5,6,7,8,8a,10,11,12,12a-decahydro-1H-benzo[d]oxecine-2,9-dione with MolForge

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Related Compounds

3-[(1R,2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-1,2-dimethyl-6-oxocyclohexyl]propanoic acid
CID 10947445
methyl 3-[(1R,2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-1,2-dimethyl-6-oxocyclohexyl]propanoate
CID 15299290
ethyl 2-[(1R,2R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-2-[(5R)-5-hydroxyhexyl]-3-oxocyclohexyl]acetate
CID 44244362
methyl (1S,2S,8S,8aS)-8-[tert-butyl(dimethyl)silyl]oxy-2-methyl-5,6-dioxo-1,2,3,4,4a,7,8,8a-octahydronaphthalene-1-carboxylate
CID 91395934
ethyl (1S,2S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2-methylcyclohexane-1-carboxylate
CID 140843669
trans-ethyl (1S,2S)-5-[tert-butyl(dimethyl)silyl]oxy-2-methylcyclohexane-1-carboxylate
CID 173743584
methyl (1R,2S,4aR,8R,8aS)-8-[tert-butyl(dimethyl)silyl]oxy-2-methyl-4-oxo-2,3,4a,5,6,7,8,8a-octahydro-1H-naphthalene-1-carboxylate
CID 10991862
methyl (1R,2S,4aS,8R,8aS)-8-[tert-butyl(dimethyl)silyl]oxy-2-methyl-4-oxo-2,3,4a,5,6,7,8,8a-octahydro-1H-naphthalene-1-carboxylate
CID 11035630
ethyl 1-[tert-butyl(dimethyl)silyl]oxy-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalene-4a-carboxylate
CID 11110595
[(1R,2R,5R,6S)-5-acetyl-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2,6-dimethylcyclohexyl] acetate
CID 11111457
methyl (1S,2R,4aS,8S,8aR)-8-[tert-butyl(dimethyl)silyl]oxy-2-methyl-4-oxo-2,3,4a,5,6,7,8,8a-octahydro-1H-naphthalene-1-carboxylate
CID 11199038
cis-tert-butyl (2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-(2-methoxy-2-oxoethyl)-6-oxocyclohexane-1-carboxylate
CID 71545560

Frequently Asked Questions

What is the IUPAC name of (4S,8aR,12S,12aR)-12-[tert-butyl(dimethyl)silyl]oxy-4-methyl-4,5,6,7,8,8a,10,11,12,12a-decahydro-1H-benzo[d]oxecine-2,9-dione?
The IUPAC name of (4S,8aR,12S,12aR)-12-[tert-butyl(dimethyl)silyl]oxy-4-methyl-4,5,6,7,8,8a,10,11,12,12a-decahydro-1H-benzo[d]oxecine-2,9-dione (CID 24764394) is (4S,8aR,12S,12aR)-12-[tert-butyl(dimethyl)silyl]oxy-4-methyl-4,5,6,7,8,8a,10,11,12,12a-decahydro-1H-benzo[d]oxecine-2,9-dione.
What is the SMILES notation for (4S,8aR,12S,12aR)-12-[tert-butyl(dimethyl)silyl]oxy-4-methyl-4,5,6,7,8,8a,10,11,12,12a-decahydro-1H-benzo[d]oxecine-2,9-dione?
The canonical SMILES for (4S,8aR,12S,12aR)-12-[tert-butyl(dimethyl)silyl]oxy-4-methyl-4,5,6,7,8,8a,10,11,12,12a-decahydro-1H-benzo[d]oxecine-2,9-dione is C[C@H]1CCCC[C@H]2C(=O)CC[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]2CC(=O)O1.
What is the InChIKey of (4S,8aR,12S,12aR)-12-[tert-butyl(dimethyl)silyl]oxy-4-methyl-4,5,6,7,8,8a,10,11,12,12a-decahydro-1H-benzo[d]oxecine-2,9-dione?
The InChIKey is OKQHBMSKXVMDHM-LHHMISFZSA-N. The full InChI is InChI=1S/C20H36O4Si/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/h14-16,18H,7-13H2,1-6H3/t14-,15+,16+,18-/m0/s1.
What are the key properties of (4S,8aR,12S,12aR)-12-[tert-butyl(dimethyl)silyl]oxy-4-methyl-4,5,6,7,8,8a,10,11,12,12a-decahydro-1H-benzo[d]oxecine-2,9-dione?
(4S,8aR,12S,12aR)-12-[tert-butyl(dimethyl)silyl]oxy-4-methyl-4,5,6,7,8,8a,10,11,12,12a-decahydro-1H-benzo[d]oxecine-2,9-dione has a molecular weight of 368.59 g/mol, XLogP of 4.87, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,8aR,12S,12aR)-12-[tert-butyl(dimethyl)silyl]oxy-4-methyl-4,5,6,7,8,8a,10,11,12,12a-decahydro-1H-benzo[d]oxecine-2,9-dione is sourced from PubChem (CID 24764394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).