(1R,2S)-1-[(3aS,7aS)-3a,5,5-trimethyl-3-methylidene-4,6,7,7a-tetrahydro-1-benzofuran-4-yl]-4-trimethylsilylbut-3-yne-1,2-diol

C19H32O3Si — CID 10871418

IUPAC(1R,2S)-1-[(3aS,7aS)-3a,5,5-trimethyl-3-methylidene-4,6,7,7a-tetrahydro-1-benzofuran-4-yl]-4-trimethylsilylbut-3-yne-1,2-diol
SMILESC=C1CO[C@H]2CCC(C)(C)C([C@@H](O)[C@@H](O)C#C[Si](C)(C)C)[C@@]12C
InChIInChI=1S/C19H32O3Si/c1-13-12-22-15-8-10-18(2,3)17(19(13,15)4)16(21)14(20)9-11-23(5,6)7/h14-17,20-21H,1,8,10,12H2,2-7H3/t14-,15-,16-,17?,19-/m0/s1
InChIKeyHXVIQNUXSUGXFV-PAZSAERASA-N
MW336.55 g/mol
LogP2.99
Rot. Bonds2

About (1R,2S)-1-[(3aS,7aS)-3a,5,5-trimethyl-3-methylidene-4,6,7,7a-tetrahydro-1-benzofuran-4-yl]-4-trimethylsilylbut-3-yne-1,2-diol

(1R,2S)-1-[(3aS,7aS)-3a,5,5-trimethyl-3-methylidene-4,6,7,7a-tetrahydro-1-benzofuran-4-yl]-4-trimethylsilylbut-3-yne-1,2-diol (PubChem CID 10871418) has the molecular formula C19H32O3Si and a molecular weight of 336.55 g/mol. Its IUPAC name is (1R,2S)-1-[(3aS,7aS)-3a,5,5-trimethyl-3-methylidene-4,6,7,7a-tetrahydro-1-benzofuran-4-yl]-4-trimethylsilylbut-3-yne-1,2-diol.

Molecular Properties

Compound Name(1R,2S)-1-[(3aS,7aS)-3a,5,5-trimethyl-3-methylidene-4,6,7,7a-tetrahydro-1-benzofuran-4-yl]-4-trimethylsilylbut-3-yne-1,2-diol
PubChem CID10871418
Molecular FormulaC19H32O3Si
Molecular Weight336.55 g/mol
Exact Mass336.21
IUPAC Name(1R,2S)-1-[(3aS,7aS)-3a,5,5-trimethyl-3-methylidene-4,6,7,7a-tetrahydro-1-benzofuran-4-yl]-4-trimethylsilylbut-3-yne-1,2-diol
SMILESC=C1CO[C@H]2CCC(C)(C)C([C@@H](O)[C@@H](O)C#C[Si](C)(C)C)[C@@]12C
InChIInChI=1S/C19H32O3Si/c1-13-12-22-15-8-10-18(2,3)17(19(13,15)4)16(21)14(20)9-11-23(5,6)7/h14-17,20-21H,1,8,10,12H2,2-7H3/t14-,15-,16-,17?,19-/m0/s1
InChIKeyHXVIQNUXSUGXFV-PAZSAERASA-N
XLogP2.99
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.55
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,2S)-1-[(3aS,7aS)-3a,5,5-trimethyl-3-methylidene-4,6,7,7a-tetrahydro-1-benzofuran-4-yl]-4-trimethylsilylbut-3-yne-1,2-diol?
The IUPAC name of (1R,2S)-1-[(3aS,7aS)-3a,5,5-trimethyl-3-methylidene-4,6,7,7a-tetrahydro-1-benzofuran-4-yl]-4-trimethylsilylbut-3-yne-1,2-diol (CID 10871418) is (1R,2S)-1-[(3aS,7aS)-3a,5,5-trimethyl-3-methylidene-4,6,7,7a-tetrahydro-1-benzofuran-4-yl]-4-trimethylsilylbut-3-yne-1,2-diol.
What is the SMILES notation for (1R,2S)-1-[(3aS,7aS)-3a,5,5-trimethyl-3-methylidene-4,6,7,7a-tetrahydro-1-benzofuran-4-yl]-4-trimethylsilylbut-3-yne-1,2-diol?
The canonical SMILES for (1R,2S)-1-[(3aS,7aS)-3a,5,5-trimethyl-3-methylidene-4,6,7,7a-tetrahydro-1-benzofuran-4-yl]-4-trimethylsilylbut-3-yne-1,2-diol is C=C1CO[C@H]2CCC(C)(C)C([C@@H](O)[C@@H](O)C#C[Si](C)(C)C)[C@@]12C.
What is the InChIKey of (1R,2S)-1-[(3aS,7aS)-3a,5,5-trimethyl-3-methylidene-4,6,7,7a-tetrahydro-1-benzofuran-4-yl]-4-trimethylsilylbut-3-yne-1,2-diol?
The InChIKey is HXVIQNUXSUGXFV-PAZSAERASA-N. The full InChI is InChI=1S/C19H32O3Si/c1-13-12-22-15-8-10-18(2,3)17(19(13,15)4)16(21)14(20)9-11-23(5,6)7/h14-17,20-21H,1,8,10,12H2,2-7H3/t14-,15-,16-,17?,19-/m0/s1.
What are the key properties of (1R,2S)-1-[(3aS,7aS)-3a,5,5-trimethyl-3-methylidene-4,6,7,7a-tetrahydro-1-benzofuran-4-yl]-4-trimethylsilylbut-3-yne-1,2-diol?
(1R,2S)-1-[(3aS,7aS)-3a,5,5-trimethyl-3-methylidene-4,6,7,7a-tetrahydro-1-benzofuran-4-yl]-4-trimethylsilylbut-3-yne-1,2-diol has a molecular weight of 336.55 g/mol, XLogP of 2.99, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S)-1-[(3aS,7aS)-3a,5,5-trimethyl-3-methylidene-4,6,7,7a-tetrahydro-1-benzofuran-4-yl]-4-trimethylsilylbut-3-yne-1,2-diol is sourced from PubChem (CID 10871418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).