(4R,7S,12S)-5-methylidene-2-[tri(propan-2-yl)silyloxymethyl]tricyclo[5.4.1.04,12]dodeca-1(11),2-dien-8-one

C23H36O2Si — CID 102454079

IUPAC(4R,7S,12S)-5-methylidene-2-[tri(propan-2-yl)silyloxymethyl]tricyclo[5.4.1.04,12]dodeca-1(11),2-dien-8-one
SMILESC=C1C[C@@H]2C(=O)CCC=C3C(CO[Si](C(C)C)(C(C)C)C(C)C)=C[C@@H]1[C@H]32
InChIInChI=1S/C23H36O2Si/c1-14(2)26(15(3)4,16(5)6)25-13-18-12-20-17(7)11-21-22(24)10-8-9-19(18)23(20)21/h9,12,14-16,20-21,23H,7-8,10-11,13H2,1-6H3/t20-,21+,23-/m0/s1
InChIKeyLPZVKEFXMJFECD-XJUOHMSHSA-N
MW372.63 g/mol
LogP6.22
Rot. Bonds6

About (4R,7S,12S)-5-methylidene-2-[tri(propan-2-yl)silyloxymethyl]tricyclo[5.4.1.04,12]dodeca-1(11),2-dien-8-one

(4R,7S,12S)-5-methylidene-2-[tri(propan-2-yl)silyloxymethyl]tricyclo[5.4.1.04,12]dodeca-1(11),2-dien-8-one (PubChem CID 102454079) has the molecular formula C23H36O2Si and a molecular weight of 372.63 g/mol. Its IUPAC name is (4R,7S,12S)-5-methylidene-2-[tri(propan-2-yl)silyloxymethyl]tricyclo[5.4.1.04,12]dodeca-1(11),2-dien-8-one.

Molecular Properties

Compound Name(4R,7S,12S)-5-methylidene-2-[tri(propan-2-yl)silyloxymethyl]tricyclo[5.4.1.04,12]dodeca-1(11),2-dien-8-one
PubChem CID102454079
Molecular FormulaC23H36O2Si
Molecular Weight372.63 g/mol
Exact Mass372.25
IUPAC Name(4R,7S,12S)-5-methylidene-2-[tri(propan-2-yl)silyloxymethyl]tricyclo[5.4.1.04,12]dodeca-1(11),2-dien-8-one
SMILESC=C1C[C@@H]2C(=O)CCC=C3C(CO[Si](C(C)C)(C(C)C)C(C)C)=C[C@@H]1[C@H]32
InChIInChI=1S/C23H36O2Si/c1-14(2)26(15(3)4,16(5)6)25-13-18-12-20-17(7)11-21-22(24)10-8-9-19(18)23(20)21/h9,12,14-16,20-21,23H,7-8,10-11,13H2,1-6H3/t20-,21+,23-/m0/s1
InChIKeyLPZVKEFXMJFECD-XJUOHMSHSA-N
XLogP6.22
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.63
LogP ≤ 56.22
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 (4R,7S,12S)-5-methylidene-2-[tri(propan-2-yl)silyloxymethyl]tricyclo[5.4.1.04,12]dodeca-1(11),2-dien-8-one?
The IUPAC name of (4R,7S,12S)-5-methylidene-2-[tri(propan-2-yl)silyloxymethyl]tricyclo[5.4.1.04,12]dodeca-1(11),2-dien-8-one (CID 102454079) is (4R,7S,12S)-5-methylidene-2-[tri(propan-2-yl)silyloxymethyl]tricyclo[5.4.1.04,12]dodeca-1(11),2-dien-8-one.
What is the SMILES notation for (4R,7S,12S)-5-methylidene-2-[tri(propan-2-yl)silyloxymethyl]tricyclo[5.4.1.04,12]dodeca-1(11),2-dien-8-one?
The canonical SMILES for (4R,7S,12S)-5-methylidene-2-[tri(propan-2-yl)silyloxymethyl]tricyclo[5.4.1.04,12]dodeca-1(11),2-dien-8-one is C=C1C[C@@H]2C(=O)CCC=C3C(CO[Si](C(C)C)(C(C)C)C(C)C)=C[C@@H]1[C@H]32.
What is the InChIKey of (4R,7S,12S)-5-methylidene-2-[tri(propan-2-yl)silyloxymethyl]tricyclo[5.4.1.04,12]dodeca-1(11),2-dien-8-one?
The InChIKey is LPZVKEFXMJFECD-XJUOHMSHSA-N. The full InChI is InChI=1S/C23H36O2Si/c1-14(2)26(15(3)4,16(5)6)25-13-18-12-20-17(7)11-21-22(24)10-8-9-19(18)23(20)21/h9,12,14-16,20-21,23H,7-8,10-11,13H2,1-6H3/t20-,21+,23-/m0/s1.
What are the key properties of (4R,7S,12S)-5-methylidene-2-[tri(propan-2-yl)silyloxymethyl]tricyclo[5.4.1.04,12]dodeca-1(11),2-dien-8-one?
(4R,7S,12S)-5-methylidene-2-[tri(propan-2-yl)silyloxymethyl]tricyclo[5.4.1.04,12]dodeca-1(11),2-dien-8-one has a molecular weight of 372.63 g/mol, XLogP of 6.22, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,7S,12S)-5-methylidene-2-[tri(propan-2-yl)silyloxymethyl]tricyclo[5.4.1.04,12]dodeca-1(11),2-dien-8-one is sourced from PubChem (CID 102454079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).