methyl (3R,3aR,7aR)-6-(acetyloxymethyl)-3-[tert-butyl(dimethyl)silyl]oxy-1,2,3,4,5,7a-hexahydroindene-3a-carboxylate

C20H34O5Si — CID 102399512

IUPACmethyl (3R,3aR,7aR)-6-(acetyloxymethyl)-3-[tert-butyl(dimethyl)silyl]oxy-1,2,3,4,5,7a-hexahydroindene-3a-carboxylate
SMILESCOC(=O)[C@]12CCC(COC(C)=O)=C[C@H]1CC[C@H]2O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C20H34O5Si/c1-14(21)24-13-15-10-11-20(18(22)23-5)16(12-15)8-9-17(20)25-26(6,7)19(2,3)4/h12,16-17H,8-11,13H2,1-7H3/t16-,17-,20-/m1/s1
InChIKeyOTPWWDIELKCNBT-MBOZVWFJSA-N
MW382.57 g/mol
LogP4.23
Rot. Bonds5

About methyl (3R,3aR,7aR)-6-(acetyloxymethyl)-3-[tert-butyl(dimethyl)silyl]oxy-1,2,3,4,5,7a-hexahydroindene-3a-carboxylate

methyl (3R,3aR,7aR)-6-(acetyloxymethyl)-3-[tert-butyl(dimethyl)silyl]oxy-1,2,3,4,5,7a-hexahydroindene-3a-carboxylate (PubChem CID 102399512) has the molecular formula C20H34O5Si and a molecular weight of 382.57 g/mol. Its IUPAC name is methyl (3R,3aR,7aR)-6-(acetyloxymethyl)-3-[tert-butyl(dimethyl)silyl]oxy-1,2,3,4,5,7a-hexahydroindene-3a-carboxylate.

Molecular Properties

Compound Namemethyl (3R,3aR,7aR)-6-(acetyloxymethyl)-3-[tert-butyl(dimethyl)silyl]oxy-1,2,3,4,5,7a-hexahydroindene-3a-carboxylate
PubChem CID102399512
Molecular FormulaC20H34O5Si
Molecular Weight382.57 g/mol
Exact Mass382.22
IUPAC Namemethyl (3R,3aR,7aR)-6-(acetyloxymethyl)-3-[tert-butyl(dimethyl)silyl]oxy-1,2,3,4,5,7a-hexahydroindene-3a-carboxylate
SMILESCOC(=O)[C@]12CCC(COC(C)=O)=C[C@H]1CC[C@H]2O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C20H34O5Si/c1-14(21)24-13-15-10-11-20(18(22)23-5)16(12-15)8-9-17(20)25-26(6,7)19(2,3)4/h12,16-17H,8-11,13H2,1-7H3/t16-,17-,20-/m1/s1
InChIKeyOTPWWDIELKCNBT-MBOZVWFJSA-N
XLogP4.23
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.57
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl (3R,3aR,7aR)-6-(acetyloxymethyl)-3-[tert-butyl(dimethyl)silyl]oxy-1,2,3,4,5,7a-hexahydroindene-3a-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

4-[(1S)-2-[(1R,2R)-1-ethenyl-2-methyl-5-oxocyclopentyl]-1-triethylsilyloxyethyl]-3-methyl-2H-furan-5-one
CID 101909756
methyl (2R)-2-[(2R,5S,6R)-6-[(3E,5E)-6-[(1S,3aR,4S,5S,7aS)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-ethyl-2,3,3a,4,5,7a-hexahydro-1H-inden-5-yl]hexa-3,5-dien-3-yl]-5-methyloxan-2-yl]propanoate
CID 134935394
Sarpong43
CID 139188011
methyl (3R,3aR,7aR)-3-[tert-butyl(dimethyl)silyl]oxy-6-(3-methoxy-3-oxopropyl)-1,2,3,4,5,7a-hexahydroindene-3a-carboxylate
CID 102399514
methyl (3R,3aR,7aR)-6-(1-acetyloxybutyl)-3-[tert-butyl(dimethyl)silyl]oxy-1,2,3,4,5,7a-hexahydroindene-3a-carboxylate
CID 102399516
propan-2-yl (Z)-7-[(1R,2R,3R)-2-[(E)-3-acetyloxyoct-1-enyl]-3-[tert-butyl(dimethyl)silyl]oxy-5-oxocyclopentyl]hept-5-enoate
CID 154404415
propan-2-yl (Z)-7-[(1R,2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-(cyclohexen-1-yl)-5-oxocyclopentyl]hept-5-enoate
CID 154404421
propan-2-yl (5E)-5-[(3aR,7aR)-1-[tert-butyl(dimethyl)silyl]oxy-6-methyl-3-oxo-2,3a,4,7a-tetrahydro-1H-inden-5-ylidene]pentanoate
CID 173790219
propan-2-yl (Z)-7-[(1R,2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-(cyclohexen-1-yl)-5-oxocyclopentyl]hept-5-enoate
CID 173790245
methyl 7-[(1R,2R,5S)-2-[(E)-3-acetyloxyoct-1-enyl]-5-[tert-butyl(dimethyl)silyl]oxycyclopentyl]heptanoate
CID 10768034
prop-2-enyl 7-[(1S,2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-5-oxocyclopentyl]heptanoate
CID 10985015
prop-2-enyl 7-[(1R,2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-5-oxocyclopentyl]heptanoate
CID 11006666

Frequently Asked Questions

What is the IUPAC name of methyl (3R,3aR,7aR)-6-(acetyloxymethyl)-3-[tert-butyl(dimethyl)silyl]oxy-1,2,3,4,5,7a-hexahydroindene-3a-carboxylate?
The IUPAC name of methyl (3R,3aR,7aR)-6-(acetyloxymethyl)-3-[tert-butyl(dimethyl)silyl]oxy-1,2,3,4,5,7a-hexahydroindene-3a-carboxylate (CID 102399512) is methyl (3R,3aR,7aR)-6-(acetyloxymethyl)-3-[tert-butyl(dimethyl)silyl]oxy-1,2,3,4,5,7a-hexahydroindene-3a-carboxylate.
What is the SMILES notation for methyl (3R,3aR,7aR)-6-(acetyloxymethyl)-3-[tert-butyl(dimethyl)silyl]oxy-1,2,3,4,5,7a-hexahydroindene-3a-carboxylate?
The canonical SMILES for methyl (3R,3aR,7aR)-6-(acetyloxymethyl)-3-[tert-butyl(dimethyl)silyl]oxy-1,2,3,4,5,7a-hexahydroindene-3a-carboxylate is COC(=O)[C@]12CCC(COC(C)=O)=C[C@H]1CC[C@H]2O[Si](C)(C)C(C)(C)C.
What is the InChIKey of methyl (3R,3aR,7aR)-6-(acetyloxymethyl)-3-[tert-butyl(dimethyl)silyl]oxy-1,2,3,4,5,7a-hexahydroindene-3a-carboxylate?
The InChIKey is OTPWWDIELKCNBT-MBOZVWFJSA-N. The full InChI is InChI=1S/C20H34O5Si/c1-14(21)24-13-15-10-11-20(18(22)23-5)16(12-15)8-9-17(20)25-26(6,7)19(2,3)4/h12,16-17H,8-11,13H2,1-7H3/t16-,17-,20-/m1/s1.
What are the key properties of methyl (3R,3aR,7aR)-6-(acetyloxymethyl)-3-[tert-butyl(dimethyl)silyl]oxy-1,2,3,4,5,7a-hexahydroindene-3a-carboxylate?
methyl (3R,3aR,7aR)-6-(acetyloxymethyl)-3-[tert-butyl(dimethyl)silyl]oxy-1,2,3,4,5,7a-hexahydroindene-3a-carboxylate has a molecular weight of 382.57 g/mol, XLogP of 4.23, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R,3aR,7aR)-6-(acetyloxymethyl)-3-[tert-butyl(dimethyl)silyl]oxy-1,2,3,4,5,7a-hexahydroindene-3a-carboxylate is sourced from PubChem (CID 102399512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).