(4aR,6S,7S,7aR)-2,2-ditert-butyl-7-methoxy-6-prop-2-enyl-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxasiline

C17H32O4Si — CID 167457342

IUPAC(4aR,6S,7S,7aR)-2,2-ditert-butyl-7-methoxy-6-prop-2-enyl-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxasiline
SMILESC=CC[C@@H]1O[C@@H]2CO[Si](C(C)(C)C)(C(C)(C)C)O[C@H]2[C@H]1OC
InChIInChI=1S/C17H32O4Si/c1-9-10-12-14(18-8)15-13(20-12)11-19-22(21-15,16(2,3)4)17(5,6)7/h9,12-15H,1,10-11H2,2-8H3/t12-,13+,14-,15+/m0/s1
InChIKeyVLCHIKMICWNLIJ-LJISPDSOSA-N
MW328.53 g/mol
LogP3.80
Rot. Bonds3

About (4aR,6S,7S,7aR)-2,2-ditert-butyl-7-methoxy-6-prop-2-enyl-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxasiline

(4aR,6S,7S,7aR)-2,2-ditert-butyl-7-methoxy-6-prop-2-enyl-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxasiline (PubChem CID 167457342) has the molecular formula C17H32O4Si and a molecular weight of 328.53 g/mol. Its IUPAC name is (4aR,6S,7S,7aR)-2,2-ditert-butyl-7-methoxy-6-prop-2-enyl-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxasiline.

Molecular Properties

Compound Name(4aR,6S,7S,7aR)-2,2-ditert-butyl-7-methoxy-6-prop-2-enyl-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxasiline
PubChem CID167457342
Molecular FormulaC17H32O4Si
Molecular Weight328.53 g/mol
Exact Mass328.21
IUPAC Name(4aR,6S,7S,7aR)-2,2-ditert-butyl-7-methoxy-6-prop-2-enyl-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxasiline
SMILESC=CC[C@@H]1O[C@@H]2CO[Si](C(C)(C)C)(C(C)(C)C)O[C@H]2[C@H]1OC
InChIInChI=1S/C17H32O4Si/c1-9-10-12-14(18-8)15-13(20-12)11-19-22(21-15,16(2,3)4)17(5,6)7/h9,12-15H,1,10-11H2,2-8H3/t12-,13+,14-,15+/m0/s1
InChIKeyVLCHIKMICWNLIJ-LJISPDSOSA-N
XLogP3.80
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.53
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 (4aR,6S,7S,7aR)-2,2-ditert-butyl-7-methoxy-6-prop-2-enyl-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxasiline?
The IUPAC name of (4aR,6S,7S,7aR)-2,2-ditert-butyl-7-methoxy-6-prop-2-enyl-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxasiline (CID 167457342) is (4aR,6S,7S,7aR)-2,2-ditert-butyl-7-methoxy-6-prop-2-enyl-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxasiline.
What is the SMILES notation for (4aR,6S,7S,7aR)-2,2-ditert-butyl-7-methoxy-6-prop-2-enyl-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxasiline?
The canonical SMILES for (4aR,6S,7S,7aR)-2,2-ditert-butyl-7-methoxy-6-prop-2-enyl-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxasiline is C=CC[C@@H]1O[C@@H]2CO[Si](C(C)(C)C)(C(C)(C)C)O[C@H]2[C@H]1OC.
What is the InChIKey of (4aR,6S,7S,7aR)-2,2-ditert-butyl-7-methoxy-6-prop-2-enyl-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxasiline?
The InChIKey is VLCHIKMICWNLIJ-LJISPDSOSA-N. The full InChI is InChI=1S/C17H32O4Si/c1-9-10-12-14(18-8)15-13(20-12)11-19-22(21-15,16(2,3)4)17(5,6)7/h9,12-15H,1,10-11H2,2-8H3/t12-,13+,14-,15+/m0/s1.
What are the key properties of (4aR,6S,7S,7aR)-2,2-ditert-butyl-7-methoxy-6-prop-2-enyl-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxasiline?
(4aR,6S,7S,7aR)-2,2-ditert-butyl-7-methoxy-6-prop-2-enyl-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxasiline has a molecular weight of 328.53 g/mol, XLogP of 3.80, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,6S,7S,7aR)-2,2-ditert-butyl-7-methoxy-6-prop-2-enyl-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxasiline is sourced from PubChem (CID 167457342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).