methyl (3aR,6S,6aS)-2-(iodomethyl)-6a-(3-methoxycarbonylbut-3-enyl)-6-[tri(propan-2-yl)silyloxymethyl]-3,4,5,6-tetrahydro-2H-cyclopenta[b]furan-3a-carboxylate

C26H45IO6Si — CID 154707326

IUPACmethyl (3aR,6S,6aS)-2-(iodomethyl)-6a-(3-methoxycarbonylbut-3-enyl)-6-[tri(propan-2-yl)silyloxymethyl]-3,4,5,6-tetrahydro-2H-cyclopenta[b]furan-3a-carboxylate
SMILESC=C(CC[C@@]12OC(CI)C[C@]1(C(=O)OC)CC[C@H]2CO[Si](C(C)C)(C(C)C)C(C)C)C(=O)OC
InChIInChI=1S/C26H45IO6Si/c1-17(2)34(18(3)4,19(5)6)32-16-21-11-12-25(24(29)31-9)14-22(15-27)33-26(21,25)13-10-20(7)23(28)30-8/h17-19,21-22H,7,10-16H2,1-6,8-9H3/t21-,22?,25-,26-/m0/s1
InChIKeyHBTAPAYMCOHHDV-QBKKSTNISA-N
MW608.63 g/mol
LogP6.22
Rot. Bonds12

About methyl (3aR,6S,6aS)-2-(iodomethyl)-6a-(3-methoxycarbonylbut-3-enyl)-6-[tri(propan-2-yl)silyloxymethyl]-3,4,5,6-tetrahydro-2H-cyclopenta[b]furan-3a-carboxylate

methyl (3aR,6S,6aS)-2-(iodomethyl)-6a-(3-methoxycarbonylbut-3-enyl)-6-[tri(propan-2-yl)silyloxymethyl]-3,4,5,6-tetrahydro-2H-cyclopenta[b]furan-3a-carboxylate (PubChem CID 154707326) has the molecular formula C26H45IO6Si and a molecular weight of 608.63 g/mol. Its IUPAC name is methyl (3aR,6S,6aS)-2-(iodomethyl)-6a-(3-methoxycarbonylbut-3-enyl)-6-[tri(propan-2-yl)silyloxymethyl]-3,4,5,6-tetrahydro-2H-cyclopenta[b]furan-3a-carboxylate.

Molecular Properties

Compound Namemethyl (3aR,6S,6aS)-2-(iodomethyl)-6a-(3-methoxycarbonylbut-3-enyl)-6-[tri(propan-2-yl)silyloxymethyl]-3,4,5,6-tetrahydro-2H-cyclopenta[b]furan-3a-carboxylate
PubChem CID154707326
Molecular FormulaC26H45IO6Si
Molecular Weight608.63 g/mol
Exact Mass608.20
IUPAC Namemethyl (3aR,6S,6aS)-2-(iodomethyl)-6a-(3-methoxycarbonylbut-3-enyl)-6-[tri(propan-2-yl)silyloxymethyl]-3,4,5,6-tetrahydro-2H-cyclopenta[b]furan-3a-carboxylate
SMILESC=C(CC[C@@]12OC(CI)C[C@]1(C(=O)OC)CC[C@H]2CO[Si](C(C)C)(C(C)C)C(C)C)C(=O)OC
InChIInChI=1S/C26H45IO6Si/c1-17(2)34(18(3)4,19(5)6)32-16-21-11-12-25(24(29)31-9)14-22(15-27)33-26(21,25)13-10-20(7)23(28)30-8/h17-19,21-22H,7,10-16H2,1-6,8-9H3/t21-,22?,25-,26-/m0/s1
InChIKeyHBTAPAYMCOHHDV-QBKKSTNISA-N
XLogP6.22
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.63
LogP ≤ 56.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl (3aR,6S,6aS)-2-(iodomethyl)-6a-(3-methoxycarbonylbut-3-enyl)-6-[tri(propan-2-yl)silyloxymethyl]-3,4,5,6-tetrahydro-2H-cyclopenta[b]furan-3a-carboxylate with MolForge

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Related Compounds

ethyl 2-[(3aS,4R,6aS)-4-[tert-butyl(dimethyl)silyl]oxy-3a,6a-dimethyl-6-methylidene-3-oxo-4,5-dihydro-1H-cyclopenta[c]furan-5-yl]acetate
CID 11451881
methyl 2-[(3aS,4R,5S,6aS)-4-[tert-butyl(dimethyl)silyl]oxy-3a,6a-dimethyl-6-methylidene-3-oxo-4,5-dihydro-1H-cyclopenta[c]furan-5-yl]acetate
CID 57700953
[(3aS,4R,6aS)-4-[tert-butyl(dimethyl)silyl]oxy-3a,6a-dimethyl-6-methylidene-3-oxo-4,5-dihydro-1H-cyclopenta[c]furan-5-yl]methyl propanoate
CID 58682002
methyl 2-[(3aS,4S,5S,6aS)-4-[tert-butyl(dimethyl)silyl]oxy-3a,6a-dimethyl-6-methylidene-3-oxo-4,5-dihydro-1H-cyclopenta[c]furan-5-yl]acetate
CID 91865763
ethyl 2-[(3aS,4S,6aS)-4-[tert-butyl(dimethyl)silyl]oxy-3a,6a-dimethyl-6-methylidene-3-oxo-4,5-dihydro-1H-cyclopenta[c]furan-5-yl]acetate
CID 91867436
[(3aS,4S,6aS)-4-[tert-butyl(dimethyl)silyl]oxy-3a,6a-dimethyl-6-methylidene-3-oxo-4,5-dihydro-1H-cyclopenta[c]furan-5-yl]methyl propanoate
CID 91867439
diethyl (3aR,6aR)-6a-ethyl-3-methylidene-2-oxo-4,6-dihydro-3aH-cyclopenta[b]furan-5,5-dicarboxylate
CID 11278316
ethyl 2-[4-[tert-butyl(dimethyl)silyl]oxy-3a,6a-dimethyl-6-methylidene-3-oxo-4,5-dihydro-1H-cyclopenta[c]furan-5-yl]acetate
CID 21041683
methyl (1R,3S,6S,8S,9S)-8-[tert-butyl(dimethyl)silyl]oxy-8-methyl-2-methylidene-4-oxo-5-oxatricyclo[4.2.1.03,9]nonane-3-carboxylate
CID 71770390
methyl (1S,3R,6R,8R,9R)-8-[tert-butyl(dimethyl)silyl]oxy-8-methyl-2-methylidene-4-oxo-5-oxatricyclo[4.2.1.03,9]nonane-3-carboxylate
CID 102114388

Frequently Asked Questions

What is the IUPAC name of methyl (3aR,6S,6aS)-2-(iodomethyl)-6a-(3-methoxycarbonylbut-3-enyl)-6-[tri(propan-2-yl)silyloxymethyl]-3,4,5,6-tetrahydro-2H-cyclopenta[b]furan-3a-carboxylate?
The IUPAC name of methyl (3aR,6S,6aS)-2-(iodomethyl)-6a-(3-methoxycarbonylbut-3-enyl)-6-[tri(propan-2-yl)silyloxymethyl]-3,4,5,6-tetrahydro-2H-cyclopenta[b]furan-3a-carboxylate (CID 154707326) is methyl (3aR,6S,6aS)-2-(iodomethyl)-6a-(3-methoxycarbonylbut-3-enyl)-6-[tri(propan-2-yl)silyloxymethyl]-3,4,5,6-tetrahydro-2H-cyclopenta[b]furan-3a-carboxylate.
What is the SMILES notation for methyl (3aR,6S,6aS)-2-(iodomethyl)-6a-(3-methoxycarbonylbut-3-enyl)-6-[tri(propan-2-yl)silyloxymethyl]-3,4,5,6-tetrahydro-2H-cyclopenta[b]furan-3a-carboxylate?
The canonical SMILES for methyl (3aR,6S,6aS)-2-(iodomethyl)-6a-(3-methoxycarbonylbut-3-enyl)-6-[tri(propan-2-yl)silyloxymethyl]-3,4,5,6-tetrahydro-2H-cyclopenta[b]furan-3a-carboxylate is C=C(CC[C@@]12OC(CI)C[C@]1(C(=O)OC)CC[C@H]2CO[Si](C(C)C)(C(C)C)C(C)C)C(=O)OC.
What is the InChIKey of methyl (3aR,6S,6aS)-2-(iodomethyl)-6a-(3-methoxycarbonylbut-3-enyl)-6-[tri(propan-2-yl)silyloxymethyl]-3,4,5,6-tetrahydro-2H-cyclopenta[b]furan-3a-carboxylate?
The InChIKey is HBTAPAYMCOHHDV-QBKKSTNISA-N. The full InChI is InChI=1S/C26H45IO6Si/c1-17(2)34(18(3)4,19(5)6)32-16-21-11-12-25(24(29)31-9)14-22(15-27)33-26(21,25)13-10-20(7)23(28)30-8/h17-19,21-22H,7,10-16H2,1-6,8-9H3/t21-,22?,25-,26-/m0/s1.
What are the key properties of methyl (3aR,6S,6aS)-2-(iodomethyl)-6a-(3-methoxycarbonylbut-3-enyl)-6-[tri(propan-2-yl)silyloxymethyl]-3,4,5,6-tetrahydro-2H-cyclopenta[b]furan-3a-carboxylate?
methyl (3aR,6S,6aS)-2-(iodomethyl)-6a-(3-methoxycarbonylbut-3-enyl)-6-[tri(propan-2-yl)silyloxymethyl]-3,4,5,6-tetrahydro-2H-cyclopenta[b]furan-3a-carboxylate has a molecular weight of 608.63 g/mol, XLogP of 6.22, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3aR,6S,6aS)-2-(iodomethyl)-6a-(3-methoxycarbonylbut-3-enyl)-6-[tri(propan-2-yl)silyloxymethyl]-3,4,5,6-tetrahydro-2H-cyclopenta[b]furan-3a-carboxylate is sourced from PubChem (CID 154707326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).