(1R)-1-[(3Z,3aS,4S,7aS)-3-ethylidene-3a,5,5-trimethyl-4,6,7,7a-tetrahydro-1-benzofuran-4-yl]-3-trimethylsilylprop-2-yn-1-ol

C19H32O2Si — CID 15812690

IUPAC(1R)-1-[(3Z,3aS,4S,7aS)-3-ethylidene-3a,5,5-trimethyl-4,6,7,7a-tetrahydro-1-benzofuran-4-yl]-3-trimethylsilylprop-2-yn-1-ol
SMILESC/C=C1\CO[C@H]2CCC(C)(C)[C@H]([C@@H](O)C#C[Si](C)(C)C)[C@@]12C
InChIInChI=1S/C19H32O2Si/c1-8-14-13-21-16-9-11-18(2,3)17(19(14,16)4)15(20)10-12-22(5,6)7/h8,15-17,20H,9,11,13H2,1-7H3/b14-8+/t15-,16-,17-,19-/m0/s1
InChIKeyLKCTURUQNGPWCX-MBGOMGDLSA-N
MW320.55 g/mol
LogP4.02
Rot. Bonds1

About (1R)-1-[(3Z,3aS,4S,7aS)-3-ethylidene-3a,5,5-trimethyl-4,6,7,7a-tetrahydro-1-benzofuran-4-yl]-3-trimethylsilylprop-2-yn-1-ol

(1R)-1-[(3Z,3aS,4S,7aS)-3-ethylidene-3a,5,5-trimethyl-4,6,7,7a-tetrahydro-1-benzofuran-4-yl]-3-trimethylsilylprop-2-yn-1-ol (PubChem CID 15812690) has the molecular formula C19H32O2Si and a molecular weight of 320.55 g/mol. Its IUPAC name is (1R)-1-[(3Z,3aS,4S,7aS)-3-ethylidene-3a,5,5-trimethyl-4,6,7,7a-tetrahydro-1-benzofuran-4-yl]-3-trimethylsilylprop-2-yn-1-ol.

Molecular Properties

Compound Name(1R)-1-[(3Z,3aS,4S,7aS)-3-ethylidene-3a,5,5-trimethyl-4,6,7,7a-tetrahydro-1-benzofuran-4-yl]-3-trimethylsilylprop-2-yn-1-ol
PubChem CID15812690
Molecular FormulaC19H32O2Si
Molecular Weight320.55 g/mol
Exact Mass320.22
IUPAC Name(1R)-1-[(3Z,3aS,4S,7aS)-3-ethylidene-3a,5,5-trimethyl-4,6,7,7a-tetrahydro-1-benzofuran-4-yl]-3-trimethylsilylprop-2-yn-1-ol
SMILESC/C=C1\CO[C@H]2CCC(C)(C)[C@H]([C@@H](O)C#C[Si](C)(C)C)[C@@]12C
InChIInChI=1S/C19H32O2Si/c1-8-14-13-21-16-9-11-18(2,3)17(19(14,16)4)15(20)10-12-22(5,6)7/h8,15-17,20H,9,11,13H2,1-7H3/b14-8+/t15-,16-,17-,19-/m0/s1
InChIKeyLKCTURUQNGPWCX-MBGOMGDLSA-N
XLogP4.02
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.55
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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'}

Analyze (1R)-1-[(3Z,3aS,4S,7aS)-3-ethylidene-3a,5,5-trimethyl-4,6,7,7a-tetrahydro-1-benzofuran-4-yl]-3-trimethylsilylprop-2-yn-1-ol with MolForge

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Related Compounds

(Z)-4-[(1R,3R,3aR,7R,7aR)-4-methyl-3-prop-2-ynyl-7-[(2S)-1-tri(propan-2-yl)silyloxypropan-2-yl]-1,3,3a,6,7,7a-hexahydro-2-benzofuran-1-yl]pent-3-en-1-ol
CID 11167422
(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
(1R)-1-[(3Z,3aS,4S,7aS)-3-ethylidene-3a,5,5-trimethyl-4,6,7,7a-tetrahydro-1-benzofuran-4-yl]prop-2-yn-1-ol
CID 10944795
[(3Z,3aS,4S,7aS)-3-ethylidene-3a,5,5-trimethyl-4,6,7,7a-tetrahydro-1-benzofuran-4-yl]methoxy-tert-butyl-dimethylsilane
CID 11002260
[(3Z,3aS,4S,7aS)-3-ethylidene-3a,5,5-trimethyl-4,6,7,7a-tetrahydro-1-benzofuran-4-yl]methanol
CID 101704594
[(3Z,3aR,4R,7aR)-3-ethylidene-3a,5,5-trimethyl-4,6,7,7a-tetrahydro-1-benzofuran-4-yl]methanol
CID 101704595
[(3Z,3aS,4R,7aS)-3-ethylidene-3a,5,5-trimethyl-4,6,7,7a-tetrahydro-1-benzofuran-4-yl]methanol
CID 101704596
[(3Z,3aR,4S,7aR)-3-ethylidene-3a,5,5-trimethyl-4,6,7,7a-tetrahydro-1-benzofuran-4-yl]methanol
CID 101704597
(1S)-1-[(3Z,3aR,4R,7aR)-3-ethylidene-3a,5,5-trimethyl-4,6,7,7a-tetrahydro-1-benzofuran-4-yl]prop-2-yn-1-ol
CID 101704600
(1S)-1-[(3Z,3aR,4R,7aR)-3-ethylidene-3a,5,5-trimethyl-4,6,7,7a-tetrahydro-1-benzofuran-4-yl]-3-trimethylsilylprop-2-yn-1-ol
CID 101704601

Frequently Asked Questions

What is the IUPAC name of (1R)-1-[(3Z,3aS,4S,7aS)-3-ethylidene-3a,5,5-trimethyl-4,6,7,7a-tetrahydro-1-benzofuran-4-yl]-3-trimethylsilylprop-2-yn-1-ol?
The IUPAC name of (1R)-1-[(3Z,3aS,4S,7aS)-3-ethylidene-3a,5,5-trimethyl-4,6,7,7a-tetrahydro-1-benzofuran-4-yl]-3-trimethylsilylprop-2-yn-1-ol (CID 15812690) is (1R)-1-[(3Z,3aS,4S,7aS)-3-ethylidene-3a,5,5-trimethyl-4,6,7,7a-tetrahydro-1-benzofuran-4-yl]-3-trimethylsilylprop-2-yn-1-ol.
What is the SMILES notation for (1R)-1-[(3Z,3aS,4S,7aS)-3-ethylidene-3a,5,5-trimethyl-4,6,7,7a-tetrahydro-1-benzofuran-4-yl]-3-trimethylsilylprop-2-yn-1-ol?
The canonical SMILES for (1R)-1-[(3Z,3aS,4S,7aS)-3-ethylidene-3a,5,5-trimethyl-4,6,7,7a-tetrahydro-1-benzofuran-4-yl]-3-trimethylsilylprop-2-yn-1-ol is C/C=C1\CO[C@H]2CCC(C)(C)[C@H]([C@@H](O)C#C[Si](C)(C)C)[C@@]12C.
What is the InChIKey of (1R)-1-[(3Z,3aS,4S,7aS)-3-ethylidene-3a,5,5-trimethyl-4,6,7,7a-tetrahydro-1-benzofuran-4-yl]-3-trimethylsilylprop-2-yn-1-ol?
The InChIKey is LKCTURUQNGPWCX-MBGOMGDLSA-N. The full InChI is InChI=1S/C19H32O2Si/c1-8-14-13-21-16-9-11-18(2,3)17(19(14,16)4)15(20)10-12-22(5,6)7/h8,15-17,20H,9,11,13H2,1-7H3/b14-8+/t15-,16-,17-,19-/m0/s1.
What are the key properties of (1R)-1-[(3Z,3aS,4S,7aS)-3-ethylidene-3a,5,5-trimethyl-4,6,7,7a-tetrahydro-1-benzofuran-4-yl]-3-trimethylsilylprop-2-yn-1-ol?
(1R)-1-[(3Z,3aS,4S,7aS)-3-ethylidene-3a,5,5-trimethyl-4,6,7,7a-tetrahydro-1-benzofuran-4-yl]-3-trimethylsilylprop-2-yn-1-ol has a molecular weight of 320.55 g/mol, XLogP of 4.02, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-[(3Z,3aS,4S,7aS)-3-ethylidene-3a,5,5-trimethyl-4,6,7,7a-tetrahydro-1-benzofuran-4-yl]-3-trimethylsilylprop-2-yn-1-ol is sourced from PubChem (CID 15812690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).