(2R)-4-ethenyl-3-(methoxymethoxy)-2,4,7,14-tetramethyl-9-tri(propan-2-yl)silyloxytricyclo[5.4.3.01,8]tetradec-8-en-6-one

C31H54O4Si — CID 134961752

IUPAC(2R)-4-ethenyl-3-(methoxymethoxy)-2,4,7,14-tetramethyl-9-tri(propan-2-yl)silyloxytricyclo[5.4.3.01,8]tetradec-8-en-6-one
SMILESC=CC1(C)CC(=O)C2(C)C3=C(O[Si](C(C)C)(C(C)C)C(C)C)CCC3(CCC2C)[C@@H](C)C1OCOC
InChIInChI=1S/C31H54O4Si/c1-13-29(10)18-26(32)30(11)23(8)14-16-31(24(9)28(29)34-19-33-12)17-15-25(27(30)31)35-36(20(2)3,21(4)5)22(6)7/h13,20-24,28H,1,14-19H2,2-12H3/t23?,24-,28?,29?,30?,31?/m0/s1
InChIKeyJTIZPOZHBVUVLM-ZDHMSNIXSA-N
MW518.86 g/mol
LogP8.44
Rot. Bonds9

About (2R)-4-ethenyl-3-(methoxymethoxy)-2,4,7,14-tetramethyl-9-tri(propan-2-yl)silyloxytricyclo[5.4.3.01,8]tetradec-8-en-6-one

(2R)-4-ethenyl-3-(methoxymethoxy)-2,4,7,14-tetramethyl-9-tri(propan-2-yl)silyloxytricyclo[5.4.3.01,8]tetradec-8-en-6-one (PubChem CID 134961752) has the molecular formula C31H54O4Si and a molecular weight of 518.86 g/mol. Its IUPAC name is (2R)-4-ethenyl-3-(methoxymethoxy)-2,4,7,14-tetramethyl-9-tri(propan-2-yl)silyloxytricyclo[5.4.3.01,8]tetradec-8-en-6-one.

Molecular Properties

Compound Name(2R)-4-ethenyl-3-(methoxymethoxy)-2,4,7,14-tetramethyl-9-tri(propan-2-yl)silyloxytricyclo[5.4.3.01,8]tetradec-8-en-6-one
PubChem CID134961752
Molecular FormulaC31H54O4Si
Molecular Weight518.86 g/mol
Exact Mass518.38
IUPAC Name(2R)-4-ethenyl-3-(methoxymethoxy)-2,4,7,14-tetramethyl-9-tri(propan-2-yl)silyloxytricyclo[5.4.3.01,8]tetradec-8-en-6-one
SMILESC=CC1(C)CC(=O)C2(C)C3=C(O[Si](C(C)C)(C(C)C)C(C)C)CCC3(CCC2C)[C@@H](C)C1OCOC
InChIInChI=1S/C31H54O4Si/c1-13-29(10)18-26(32)30(11)23(8)14-16-31(24(9)28(29)34-19-33-12)17-15-25(27(30)31)35-36(20(2)3,21(4)5)22(6)7/h13,20-24,28H,1,14-19H2,2-12H3/t23?,24-,28?,29?,30?,31?/m0/s1
InChIKeyJTIZPOZHBVUVLM-ZDHMSNIXSA-N
XLogP8.44
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.86
LogP ≤ 58.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R)-4-ethenyl-3-(methoxymethoxy)-2,4,7,14-tetramethyl-9-tri(propan-2-yl)silyloxytricyclo[5.4.3.01,8]tetradec-8-en-6-one?
The IUPAC name of (2R)-4-ethenyl-3-(methoxymethoxy)-2,4,7,14-tetramethyl-9-tri(propan-2-yl)silyloxytricyclo[5.4.3.01,8]tetradec-8-en-6-one (CID 134961752) is (2R)-4-ethenyl-3-(methoxymethoxy)-2,4,7,14-tetramethyl-9-tri(propan-2-yl)silyloxytricyclo[5.4.3.01,8]tetradec-8-en-6-one.
What is the SMILES notation for (2R)-4-ethenyl-3-(methoxymethoxy)-2,4,7,14-tetramethyl-9-tri(propan-2-yl)silyloxytricyclo[5.4.3.01,8]tetradec-8-en-6-one?
The canonical SMILES for (2R)-4-ethenyl-3-(methoxymethoxy)-2,4,7,14-tetramethyl-9-tri(propan-2-yl)silyloxytricyclo[5.4.3.01,8]tetradec-8-en-6-one is C=CC1(C)CC(=O)C2(C)C3=C(O[Si](C(C)C)(C(C)C)C(C)C)CCC3(CCC2C)[C@@H](C)C1OCOC.
What is the InChIKey of (2R)-4-ethenyl-3-(methoxymethoxy)-2,4,7,14-tetramethyl-9-tri(propan-2-yl)silyloxytricyclo[5.4.3.01,8]tetradec-8-en-6-one?
The InChIKey is JTIZPOZHBVUVLM-ZDHMSNIXSA-N. The full InChI is InChI=1S/C31H54O4Si/c1-13-29(10)18-26(32)30(11)23(8)14-16-31(24(9)28(29)34-19-33-12)17-15-25(27(30)31)35-36(20(2)3,21(4)5)22(6)7/h13,20-24,28H,1,14-19H2,2-12H3/t23?,24-,28?,29?,30?,31?/m0/s1.
What are the key properties of (2R)-4-ethenyl-3-(methoxymethoxy)-2,4,7,14-tetramethyl-9-tri(propan-2-yl)silyloxytricyclo[5.4.3.01,8]tetradec-8-en-6-one?
(2R)-4-ethenyl-3-(methoxymethoxy)-2,4,7,14-tetramethyl-9-tri(propan-2-yl)silyloxytricyclo[5.4.3.01,8]tetradec-8-en-6-one has a molecular weight of 518.86 g/mol, XLogP of 8.44, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-ethenyl-3-(methoxymethoxy)-2,4,7,14-tetramethyl-9-tri(propan-2-yl)silyloxytricyclo[5.4.3.01,8]tetradec-8-en-6-one is sourced from PubChem (CID 134961752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).