[(3Z,3aS,4S,7aS)-3-ethylidene-3a,5,5-trimethyl-4,6,7,7a-tetrahydro-1-benzofuran-4-yl]methoxy-tert-butyl-dimethylsilane

C20H38O2Si — CID 11002260

IUPAC[(3Z,3aS,4S,7aS)-3-ethylidene-3a,5,5-trimethyl-4,6,7,7a-tetrahydro-1-benzofuran-4-yl]methoxy-tert-butyl-dimethylsilane
SMILESC/C=C1\CO[C@H]2CCC(C)(C)[C@H](CO[Si](C)(C)C(C)(C)C)[C@@]12C
InChIInChI=1S/C20H38O2Si/c1-10-15-13-21-17-11-12-19(5,6)16(20(15,17)7)14-22-23(8,9)18(2,3)4/h10,16-17H,11-14H2,1-9H3/b15-10+/t16-,17-,20+/m0/s1
InChIKeyIVIUUKYRMJFCHC-LODJZIJNSA-N
MW338.61 g/mol
LogP5.80
Rot. Bonds3

About [(3Z,3aS,4S,7aS)-3-ethylidene-3a,5,5-trimethyl-4,6,7,7a-tetrahydro-1-benzofuran-4-yl]methoxy-tert-butyl-dimethylsilane

[(3Z,3aS,4S,7aS)-3-ethylidene-3a,5,5-trimethyl-4,6,7,7a-tetrahydro-1-benzofuran-4-yl]methoxy-tert-butyl-dimethylsilane (PubChem CID 11002260) has the molecular formula C20H38O2Si and a molecular weight of 338.61 g/mol. Its IUPAC name is [(3Z,3aS,4S,7aS)-3-ethylidene-3a,5,5-trimethyl-4,6,7,7a-tetrahydro-1-benzofuran-4-yl]methoxy-tert-butyl-dimethylsilane.

Molecular Properties

Compound Name[(3Z,3aS,4S,7aS)-3-ethylidene-3a,5,5-trimethyl-4,6,7,7a-tetrahydro-1-benzofuran-4-yl]methoxy-tert-butyl-dimethylsilane
PubChem CID11002260
Molecular FormulaC20H38O2Si
Molecular Weight338.61 g/mol
Exact Mass338.26
IUPAC Name[(3Z,3aS,4S,7aS)-3-ethylidene-3a,5,5-trimethyl-4,6,7,7a-tetrahydro-1-benzofuran-4-yl]methoxy-tert-butyl-dimethylsilane
SMILESC/C=C1\CO[C@H]2CCC(C)(C)[C@H](CO[Si](C)(C)C(C)(C)C)[C@@]12C
InChIInChI=1S/C20H38O2Si/c1-10-15-13-21-17-11-12-19(5,6)16(20(15,17)7)14-22-23(8,9)18(2,3)4/h10,16-17H,11-14H2,1-9H3/b15-10+/t16-,17-,20+/m0/s1
InChIKeyIVIUUKYRMJFCHC-LODJZIJNSA-N
XLogP5.80
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.61
LogP ≤ 55.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(3Z,3aS,4S,7aS)-3-ethylidene-3a,5,5-trimethyl-4,6,7,7a-tetrahydro-1-benzofuran-4-yl]methoxy-tert-butyl-dimethylsilane?
The IUPAC name of [(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) is [(3Z,3aS,4S,7aS)-3-ethylidene-3a,5,5-trimethyl-4,6,7,7a-tetrahydro-1-benzofuran-4-yl]methoxy-tert-butyl-dimethylsilane.
What is the SMILES notation for [(3Z,3aS,4S,7aS)-3-ethylidene-3a,5,5-trimethyl-4,6,7,7a-tetrahydro-1-benzofuran-4-yl]methoxy-tert-butyl-dimethylsilane?
The canonical SMILES for [(3Z,3aS,4S,7aS)-3-ethylidene-3a,5,5-trimethyl-4,6,7,7a-tetrahydro-1-benzofuran-4-yl]methoxy-tert-butyl-dimethylsilane is C/C=C1\CO[C@H]2CCC(C)(C)[C@H](CO[Si](C)(C)C(C)(C)C)[C@@]12C.
What is the InChIKey of [(3Z,3aS,4S,7aS)-3-ethylidene-3a,5,5-trimethyl-4,6,7,7a-tetrahydro-1-benzofuran-4-yl]methoxy-tert-butyl-dimethylsilane?
The InChIKey is IVIUUKYRMJFCHC-LODJZIJNSA-N. The full InChI is InChI=1S/C20H38O2Si/c1-10-15-13-21-17-11-12-19(5,6)16(20(15,17)7)14-22-23(8,9)18(2,3)4/h10,16-17H,11-14H2,1-9H3/b15-10+/t16-,17-,20+/m0/s1.
What are the key properties of [(3Z,3aS,4S,7aS)-3-ethylidene-3a,5,5-trimethyl-4,6,7,7a-tetrahydro-1-benzofuran-4-yl]methoxy-tert-butyl-dimethylsilane?
[(3Z,3aS,4S,7aS)-3-ethylidene-3a,5,5-trimethyl-4,6,7,7a-tetrahydro-1-benzofuran-4-yl]methoxy-tert-butyl-dimethylsilane has a molecular weight of 338.61 g/mol, XLogP of 5.80, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(3Z,3aS,4S,7aS)-3-ethylidene-3a,5,5-trimethyl-4,6,7,7a-tetrahydro-1-benzofuran-4-yl]methoxy-tert-butyl-dimethylsilane is sourced from PubChem (CID 11002260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).