methyl (1S,3R,3aR,6R,6aS)-3-[tert-butyl(dimethyl)silyl]oxy-6-[(1S)-1-hydroxyethyl]-3-methyl-2,3a,4,5,6,6a-hexahydro-1H-pentalene-1-carboxylate

C19H36O4Si — CID 99772287

IUPACmethyl (1S,3R,3aR,6R,6aS)-3-[tert-butyl(dimethyl)silyl]oxy-6-[(1S)-1-hydroxyethyl]-3-methyl-2,3a,4,5,6,6a-hexahydro-1H-pentalene-1-carboxylate
SMILESCOC(=O)[C@H]1C[C@@](C)(O[Si](C)(C)C(C)(C)C)[C@@H]2CC[C@@H]([C@H](C)O)[C@H]12
InChIInChI=1S/C19H36O4Si/c1-12(20)13-9-10-15-16(13)14(17(21)22-6)11-19(15,5)23-24(7,8)18(2,3)4/h12-16,20H,9-11H2,1-8H3/t12-,13-,14-,15+,16+,19+/m0/s1
InChIKeyDHSFANSVVLOSMA-ZBKXOCMDSA-N
MW356.58 g/mol
LogP3.98
Rot. Bonds4

About methyl (1S,3R,3aR,6R,6aS)-3-[tert-butyl(dimethyl)silyl]oxy-6-[(1S)-1-hydroxyethyl]-3-methyl-2,3a,4,5,6,6a-hexahydro-1H-pentalene-1-carboxylate

methyl (1S,3R,3aR,6R,6aS)-3-[tert-butyl(dimethyl)silyl]oxy-6-[(1S)-1-hydroxyethyl]-3-methyl-2,3a,4,5,6,6a-hexahydro-1H-pentalene-1-carboxylate (PubChem CID 99772287) has the molecular formula C19H36O4Si and a molecular weight of 356.58 g/mol. Its IUPAC name is methyl (1S,3R,3aR,6R,6aS)-3-[tert-butyl(dimethyl)silyl]oxy-6-[(1S)-1-hydroxyethyl]-3-methyl-2,3a,4,5,6,6a-hexahydro-1H-pentalene-1-carboxylate.

Molecular Properties

Compound Namemethyl (1S,3R,3aR,6R,6aS)-3-[tert-butyl(dimethyl)silyl]oxy-6-[(1S)-1-hydroxyethyl]-3-methyl-2,3a,4,5,6,6a-hexahydro-1H-pentalene-1-carboxylate
PubChem CID99772287
Molecular FormulaC19H36O4Si
Molecular Weight356.58 g/mol
Exact Mass356.24
IUPAC Namemethyl (1S,3R,3aR,6R,6aS)-3-[tert-butyl(dimethyl)silyl]oxy-6-[(1S)-1-hydroxyethyl]-3-methyl-2,3a,4,5,6,6a-hexahydro-1H-pentalene-1-carboxylate
SMILESCOC(=O)[C@H]1C[C@@](C)(O[Si](C)(C)C(C)(C)C)[C@@H]2CC[C@@H]([C@H](C)O)[C@H]12
InChIInChI=1S/C19H36O4Si/c1-12(20)13-9-10-15-16(13)14(17(21)22-6)11-19(15,5)23-24(7,8)18(2,3)4/h12-16,20H,9-11H2,1-8H3/t12-,13-,14-,15+,16+,19+/m0/s1
InChIKeyDHSFANSVVLOSMA-ZBKXOCMDSA-N
XLogP3.98
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.58
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl (1S,3R,3aR,6R,6aS)-3-[tert-butyl(dimethyl)silyl]oxy-6-[(1S)-1-hydroxyethyl]-3-methyl-2,3a,4,5,6,6a-hexahydro-1H-pentalene-1-carboxylate with MolForge

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Related Compounds

ethyl (3aS,4S,5R,6aS)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-hydroxy-2-oxo-3,3a,4,5,6,6a-hexahydro-1H-pentalene-1-carboxylate
CID 12816911
(2R,3aS,4R,6aS)-4-((tert-butyldimethylsilyl)oxy)-8-(methoxymethoxy)-7,7-dimethyltetrahydro-1H,4H-3a,6a-propanopentalene-2-carboxylic acid
CID 162786779
methyl (3aR,6R,6aR)-6-methyl-3-oxo-6-triethylsilyloxy-1,2,3a,4,5,6a-hexahydropentalene-2-carboxylate
CID 166444492
Methyl 5-[5-[tert-butyl(dimethyl)silyl]oxy-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]pentanoate
CID 13556358
2-[(1R,2R,3R,5S)-2-[(3R)-3-[tert-butyl(dimethyl)silyl]oxy-3-cyclohexylpropyl]-3,5-dihydroxycyclopentyl]acetic acid
CID 18636552
2-[(1R,2R,3R,5S)-2-[3-[tert-butyl(dimethyl)silyl]oxy-3-cyclohexylpropyl]-3,5-dihydroxycyclopentyl]acetic acid
CID 18636557
2-[(1R,2R,3R,5S)-2-[3-[tert-butyl(dimethyl)silyl]oxy-3-cyclohexylbutyl]-3,5-dihydroxycyclopentyl]acetic acid
CID 18636558
2-[(1R,2R,3R,5S)-2-[3-[tert-butyl(dimethyl)silyl]oxy-3-methyloctyl]-3,5-dihydroxycyclopentyl]acetic acid
CID 18636559
2-[(1R,2R,3R,5S)-2-[3-[tert-butyl(dimethyl)silyl]oxy-4-methylnonyl]-3,5-dihydroxycyclopentyl]acetic acid
CID 18636561
2-[(1R,2R,3R,5S)-2-[3-[tert-butyl(dimethyl)silyl]oxy-4-methyloctyl]-3,5-dihydroxycyclopentyl]acetic acid
CID 18636562
2-[(1R,2R,3R,5S)-2-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-cyclohexylpropyl]-3,5-dihydroxycyclopentyl]acetic acid
CID 18636568
2-[(1R,2R,3R,5S)-2-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-cyclohexylbutyl]-3,5-dihydroxycyclopentyl]acetic acid
CID 18636569

Frequently Asked Questions

What is the IUPAC name of methyl (1S,3R,3aR,6R,6aS)-3-[tert-butyl(dimethyl)silyl]oxy-6-[(1S)-1-hydroxyethyl]-3-methyl-2,3a,4,5,6,6a-hexahydro-1H-pentalene-1-carboxylate?
The IUPAC name of methyl (1S,3R,3aR,6R,6aS)-3-[tert-butyl(dimethyl)silyl]oxy-6-[(1S)-1-hydroxyethyl]-3-methyl-2,3a,4,5,6,6a-hexahydro-1H-pentalene-1-carboxylate (CID 99772287) is methyl (1S,3R,3aR,6R,6aS)-3-[tert-butyl(dimethyl)silyl]oxy-6-[(1S)-1-hydroxyethyl]-3-methyl-2,3a,4,5,6,6a-hexahydro-1H-pentalene-1-carboxylate.
What is the SMILES notation for methyl (1S,3R,3aR,6R,6aS)-3-[tert-butyl(dimethyl)silyl]oxy-6-[(1S)-1-hydroxyethyl]-3-methyl-2,3a,4,5,6,6a-hexahydro-1H-pentalene-1-carboxylate?
The canonical SMILES for methyl (1S,3R,3aR,6R,6aS)-3-[tert-butyl(dimethyl)silyl]oxy-6-[(1S)-1-hydroxyethyl]-3-methyl-2,3a,4,5,6,6a-hexahydro-1H-pentalene-1-carboxylate is COC(=O)[C@H]1C[C@@](C)(O[Si](C)(C)C(C)(C)C)[C@@H]2CC[C@@H]([C@H](C)O)[C@H]12.
What is the InChIKey of methyl (1S,3R,3aR,6R,6aS)-3-[tert-butyl(dimethyl)silyl]oxy-6-[(1S)-1-hydroxyethyl]-3-methyl-2,3a,4,5,6,6a-hexahydro-1H-pentalene-1-carboxylate?
The InChIKey is DHSFANSVVLOSMA-ZBKXOCMDSA-N. The full InChI is InChI=1S/C19H36O4Si/c1-12(20)13-9-10-15-16(13)14(17(21)22-6)11-19(15,5)23-24(7,8)18(2,3)4/h12-16,20H,9-11H2,1-8H3/t12-,13-,14-,15+,16+,19+/m0/s1.
What are the key properties of methyl (1S,3R,3aR,6R,6aS)-3-[tert-butyl(dimethyl)silyl]oxy-6-[(1S)-1-hydroxyethyl]-3-methyl-2,3a,4,5,6,6a-hexahydro-1H-pentalene-1-carboxylate?
methyl (1S,3R,3aR,6R,6aS)-3-[tert-butyl(dimethyl)silyl]oxy-6-[(1S)-1-hydroxyethyl]-3-methyl-2,3a,4,5,6,6a-hexahydro-1H-pentalene-1-carboxylate has a molecular weight of 356.58 g/mol, XLogP of 3.98, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,3R,3aR,6R,6aS)-3-[tert-butyl(dimethyl)silyl]oxy-6-[(1S)-1-hydroxyethyl]-3-methyl-2,3a,4,5,6,6a-hexahydro-1H-pentalene-1-carboxylate is sourced from PubChem (CID 99772287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).