(11,16,16-trimethyl-8-methylidene-15-oxapentacyclo[8.4.1.111,14.01,10.02,7]hexadeca-2,4,6-trien-12-yl) 3-[2-tri(propan-2-yl)silyloxyphenyl]propanoate

C37H50O4Si — CID 159599324

IUPAC(11,16,16-trimethyl-8-methylidene-15-oxapentacyclo[8.4.1.111,14.01,10.02,7]hexadeca-2,4,6-trien-12-yl) 3-[2-tri(propan-2-yl)silyloxyphenyl]propanoate
SMILESC=C1CC23OC2(c2ccccc21)C1CC(OC(=O)CCc2ccccc2O[Si](C(C)C)(C(C)C)C(C)C)C3(C)C1(C)C
InChIInChI=1S/C37H50O4Si/c1-23(2)42(24(3)4,25(5)6)40-30-18-14-11-15-27(30)19-20-33(38)39-32-21-31-34(8,9)35(32,10)36-22-26(7)28-16-12-13-17-29(28)37(31,36)41-36/h11-18,23-25,31-32H,7,19-22H2,1-6,8-10H3
InChIKeyMLGMSLUEJCOGSC-UHFFFAOYSA-N
MW586.89 g/mol
LogP9.23
Rot. Bonds9

About (11,16,16-trimethyl-8-methylidene-15-oxapentacyclo[8.4.1.111,14.01,10.02,7]hexadeca-2,4,6-trien-12-yl) 3-[2-tri(propan-2-yl)silyloxyphenyl]propanoate

(11,16,16-trimethyl-8-methylidene-15-oxapentacyclo[8.4.1.111,14.01,10.02,7]hexadeca-2,4,6-trien-12-yl) 3-[2-tri(propan-2-yl)silyloxyphenyl]propanoate (PubChem CID 159599324) has the molecular formula C37H50O4Si and a molecular weight of 586.89 g/mol. Its IUPAC name is (11,16,16-trimethyl-8-methylidene-15-oxapentacyclo[8.4.1.111,14.01,10.02,7]hexadeca-2,4,6-trien-12-yl) 3-[2-tri(propan-2-yl)silyloxyphenyl]propanoate.

Molecular Properties

Compound Name(11,16,16-trimethyl-8-methylidene-15-oxapentacyclo[8.4.1.111,14.01,10.02,7]hexadeca-2,4,6-trien-12-yl) 3-[2-tri(propan-2-yl)silyloxyphenyl]propanoate
PubChem CID159599324
Molecular FormulaC37H50O4Si
Molecular Weight586.89 g/mol
Exact Mass586.35
IUPAC Name(11,16,16-trimethyl-8-methylidene-15-oxapentacyclo[8.4.1.111,14.01,10.02,7]hexadeca-2,4,6-trien-12-yl) 3-[2-tri(propan-2-yl)silyloxyphenyl]propanoate
SMILESC=C1CC23OC2(c2ccccc21)C1CC(OC(=O)CCc2ccccc2O[Si](C(C)C)(C(C)C)C(C)C)C3(C)C1(C)C
InChIInChI=1S/C37H50O4Si/c1-23(2)42(24(3)4,25(5)6)40-30-18-14-11-15-27(30)19-20-33(38)39-32-21-31-34(8,9)35(32,10)36-22-26(7)28-16-12-13-17-29(28)37(31,36)41-36/h11-18,23-25,31-32H,7,19-22H2,1-6,8-10H3
InChIKeyMLGMSLUEJCOGSC-UHFFFAOYSA-N
XLogP9.23
TPSA48.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.89
LogP ≤ 59.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (11,16,16-trimethyl-8-methylidene-15-oxapentacyclo[8.4.1.111,14.01,10.02,7]hexadeca-2,4,6-trien-12-yl) 3-[2-tri(propan-2-yl)silyloxyphenyl]propanoate with MolForge

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Related Compounds

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2-methylpropyl 3-[2-[3-(2-methylpropoxy)-3-oxopropyl]phenyl]propanoate
CID 146794559
methyl 2-methoxy-6-[[(2R,4R,6R)-6-prop-2-enyl-4-tri(propan-2-yl)silyloxyoxan-2-yl]methyl]benzoate
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Frequently Asked Questions

What is the IUPAC name of (11,16,16-trimethyl-8-methylidene-15-oxapentacyclo[8.4.1.111,14.01,10.02,7]hexadeca-2,4,6-trien-12-yl) 3-[2-tri(propan-2-yl)silyloxyphenyl]propanoate?
The IUPAC name of (11,16,16-trimethyl-8-methylidene-15-oxapentacyclo[8.4.1.111,14.01,10.02,7]hexadeca-2,4,6-trien-12-yl) 3-[2-tri(propan-2-yl)silyloxyphenyl]propanoate (CID 159599324) is (11,16,16-trimethyl-8-methylidene-15-oxapentacyclo[8.4.1.111,14.01,10.02,7]hexadeca-2,4,6-trien-12-yl) 3-[2-tri(propan-2-yl)silyloxyphenyl]propanoate.
What is the SMILES notation for (11,16,16-trimethyl-8-methylidene-15-oxapentacyclo[8.4.1.111,14.01,10.02,7]hexadeca-2,4,6-trien-12-yl) 3-[2-tri(propan-2-yl)silyloxyphenyl]propanoate?
The canonical SMILES for (11,16,16-trimethyl-8-methylidene-15-oxapentacyclo[8.4.1.111,14.01,10.02,7]hexadeca-2,4,6-trien-12-yl) 3-[2-tri(propan-2-yl)silyloxyphenyl]propanoate is C=C1CC23OC2(c2ccccc21)C1CC(OC(=O)CCc2ccccc2O[Si](C(C)C)(C(C)C)C(C)C)C3(C)C1(C)C.
What is the InChIKey of (11,16,16-trimethyl-8-methylidene-15-oxapentacyclo[8.4.1.111,14.01,10.02,7]hexadeca-2,4,6-trien-12-yl) 3-[2-tri(propan-2-yl)silyloxyphenyl]propanoate?
The InChIKey is MLGMSLUEJCOGSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H50O4Si/c1-23(2)42(24(3)4,25(5)6)40-30-18-14-11-15-27(30)19-20-33(38)39-32-21-31-34(8,9)35(32,10)36-22-26(7)28-16-12-13-17-29(28)37(31,36)41-36/h11-18,23-25,31-32H,7,19-22H2,1-6,8-10H3.
What are the key properties of (11,16,16-trimethyl-8-methylidene-15-oxapentacyclo[8.4.1.111,14.01,10.02,7]hexadeca-2,4,6-trien-12-yl) 3-[2-tri(propan-2-yl)silyloxyphenyl]propanoate?
(11,16,16-trimethyl-8-methylidene-15-oxapentacyclo[8.4.1.111,14.01,10.02,7]hexadeca-2,4,6-trien-12-yl) 3-[2-tri(propan-2-yl)silyloxyphenyl]propanoate has a molecular weight of 586.89 g/mol, XLogP of 9.23, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (11,16,16-trimethyl-8-methylidene-15-oxapentacyclo[8.4.1.111,14.01,10.02,7]hexadeca-2,4,6-trien-12-yl) 3-[2-tri(propan-2-yl)silyloxyphenyl]propanoate is sourced from PubChem (CID 159599324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).