methyl (1R,2S,3S)-2-hydroxy-2-(3-methoxycarbonylbut-3-enyl)-1-prop-2-enyl-3-[tri(propan-2-yl)silyloxymethyl]cyclopentane-1-carboxylate

C26H46O6Si — CID 154707325

About methyl (1R,2S,3S)-2-hydroxy-2-(3-methoxycarbonylbut-3-enyl)-1-prop-2-enyl-3-[tri(propan-2-yl)silyloxymethyl]cyclopentane-1-carboxylate

methyl (1R,2S,3S)-2-hydroxy-2-(3-methoxycarbonylbut-3-enyl)-1-prop-2-enyl-3-[tri(propan-2-yl)silyloxymethyl]cyclopentane-1-carboxylate (PubChem CID 154707325) has the molecular formula C26H46O6Si and a molecular weight of 482.73 g/mol. Its IUPAC name is methyl (1R,2S,3S)-2-hydroxy-2-(3-methoxycarbonylbut-3-enyl)-1-prop-2-enyl-3-[tri(propan-2-yl)silyloxymethyl]cyclopentane-1-carboxylate.

Molecular Properties

• Compound Name: methyl (1R,2S,3S)-2-hydroxy-2-(3-methoxycarbonylbut-3-enyl)-1-prop-2-enyl-3-[tri(propan-2-yl)silyloxymethyl]cyclopentane-1-carboxylate
• PubChem CID: 154707325
• Molecular Formula: C26H46O6Si
• Molecular Weight: 482.73 g/mol
• Exact Mass: 482.31
• IUPAC Name: methyl (1R,2S,3S)-2-hydroxy-2-(3-methoxycarbonylbut-3-enyl)-1-prop-2-enyl-3-[tri(propan-2-yl)silyloxymethyl]cyclopentane-1-carboxylate
• SMILES: C=CC[C@]1(C(=O)OC)CC[C@@H](CO[Si](C(C)C)(C(C)C)C(C)C)[C@@]1(O)CCC(=C)C(=O)OC
• InChI: InChI=1S/C26H46O6Si/c1-11-14-25(24(28)31-10)15-13-22(26(25,29)16-12-21(8)23(27)30-9)17-32-33(18(2)3,19(4)5)20(6)7/h11,18-20,22,29H,1,8,12-17H2,2-7,9-10H3/t22-,25+,26-/m0/s1
• InChIKey: VIPAMCQTRZUQJI-DFCKQENNSA-N
• XLogP: 5.56
• TPSA: 82.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	482.73
LogP ≤ 5	5.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (1R,2S,3S)-2-hydroxy-2-(3-methoxycarbonylbut-3-enyl)-1-prop-2-enyl-3-[tri(propan-2-yl)silyloxymethyl]cyclopentane-1-carboxylate?

The IUPAC name of methyl (1R,2S,3S)-2-hydroxy-2-(3-methoxycarbonylbut-3-enyl)-1-prop-2-enyl-3-[tri(propan-2-yl)silyloxymethyl]cyclopentane-1-carboxylate (CID 154707325) is methyl (1R,2S,3S)-2-hydroxy-2-(3-methoxycarbonylbut-3-enyl)-1-prop-2-enyl-3-[tri(propan-2-yl)silyloxymethyl]cyclopentane-1-carboxylate.

What is the SMILES notation for methyl (1R,2S,3S)-2-hydroxy-2-(3-methoxycarbonylbut-3-enyl)-1-prop-2-enyl-3-[tri(propan-2-yl)silyloxymethyl]cyclopentane-1-carboxylate?

The canonical SMILES for methyl (1R,2S,3S)-2-hydroxy-2-(3-methoxycarbonylbut-3-enyl)-1-prop-2-enyl-3-[tri(propan-2-yl)silyloxymethyl]cyclopentane-1-carboxylate is C=CC[C@]1(C(=O)OC)CC[C@@H](CO[Si](C(C)C)(C(C)C)C(C)C)[C@@]1(O)CCC(=C)C(=O)OC.

What is the InChIKey of methyl (1R,2S,3S)-2-hydroxy-2-(3-methoxycarbonylbut-3-enyl)-1-prop-2-enyl-3-[tri(propan-2-yl)silyloxymethyl]cyclopentane-1-carboxylate?

The InChIKey is VIPAMCQTRZUQJI-DFCKQENNSA-N. The full InChI is InChI=1S/C26H46O6Si/c1-11-14-25(24(28)31-10)15-13-22(26(25,29)16-12-21(8)23(27)30-9)17-32-33(18(2)3,19(4)5)20(6)7/h11,18-20,22,29H,1,8,12-17H2,2-7,9-10H3/t22-,25+,26-/m0/s1.

What are the key properties of methyl (1R,2S,3S)-2-hydroxy-2-(3-methoxycarbonylbut-3-enyl)-1-prop-2-enyl-3-[tri(propan-2-yl)silyloxymethyl]cyclopentane-1-carboxylate?

methyl (1R,2S,3S)-2-hydroxy-2-(3-methoxycarbonylbut-3-enyl)-1-prop-2-enyl-3-[tri(propan-2-yl)silyloxymethyl]cyclopentane-1-carboxylate has a molecular weight of 482.73 g/mol, XLogP of 5.56, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (1R,2S,3S)-2-hydroxy-2-(3-methoxycarbonylbut-3-enyl)-1-prop-2-enyl-3-[tri(propan-2-yl)silyloxymethyl]cyclopentane-1-carboxylate is sourced from PubChem (CID 154707325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).