(1S,2R,6R,7R,10R,11S,12S,13S)-4,4-dimethyl-12-(phenylmethoxymethyl)-7-prop-2-enyl-13-(2-trimethylsilylethoxymethoxymethyl)-3,5,9-trioxatetracyclo[8.3.1.02,6.06,11]tetradecan-8-one

C31H46O7Si — CID 11157225

IUPAC(1S,2R,6R,7R,10R,11S,12S,13S)-4,4-dimethyl-12-(phenylmethoxymethyl)-7-prop-2-enyl-13-(2-trimethylsilylethoxymethoxymethyl)-3,5,9-trioxatetracyclo[8.3.1.02,6.06,11]tetradecan-8-one
SMILESC=CC[C@H]1C(=O)O[C@@H]2C[C@H]3[C@@H](COCOCC[Si](C)(C)C)[C@H](COCc4ccccc4)[C@@H]2[C@@]12OC(C)(C)O[C@H]32
InChIInChI=1S/C31H46O7Si/c1-7-11-25-29(32)36-26-16-22-23(18-35-20-33-14-15-39(4,5)6)24(19-34-17-21-12-9-8-10-13-21)27(26)31(25)28(22)37-30(2,3)38-31/h7-10,12-13,22-28H,1,11,14-20H2,2-6H3/t22-,23+,24-,25-,26+,27-,28+,31-/m0/s1
InChIKeyJKXQLQMMLMUTJC-KUZCBISMSA-N
MW558.79 g/mol
LogP5.42
Rot. Bonds13

About (1S,2R,6R,7R,10R,11S,12S,13S)-4,4-dimethyl-12-(phenylmethoxymethyl)-7-prop-2-enyl-13-(2-trimethylsilylethoxymethoxymethyl)-3,5,9-trioxatetracyclo[8.3.1.02,6.06,11]tetradecan-8-one

(1S,2R,6R,7R,10R,11S,12S,13S)-4,4-dimethyl-12-(phenylmethoxymethyl)-7-prop-2-enyl-13-(2-trimethylsilylethoxymethoxymethyl)-3,5,9-trioxatetracyclo[8.3.1.02,6.06,11]tetradecan-8-one (PubChem CID 11157225) has the molecular formula C31H46O7Si and a molecular weight of 558.79 g/mol. Its IUPAC name is (1S,2R,6R,7R,10R,11S,12S,13S)-4,4-dimethyl-12-(phenylmethoxymethyl)-7-prop-2-enyl-13-(2-trimethylsilylethoxymethoxymethyl)-3,5,9-trioxatetracyclo[8.3.1.02,6.06,11]tetradecan-8-one.

Molecular Properties

Compound Name(1S,2R,6R,7R,10R,11S,12S,13S)-4,4-dimethyl-12-(phenylmethoxymethyl)-7-prop-2-enyl-13-(2-trimethylsilylethoxymethoxymethyl)-3,5,9-trioxatetracyclo[8.3.1.02,6.06,11]tetradecan-8-one
PubChem CID11157225
Molecular FormulaC31H46O7Si
Molecular Weight558.79 g/mol
Exact Mass558.30
IUPAC Name(1S,2R,6R,7R,10R,11S,12S,13S)-4,4-dimethyl-12-(phenylmethoxymethyl)-7-prop-2-enyl-13-(2-trimethylsilylethoxymethoxymethyl)-3,5,9-trioxatetracyclo[8.3.1.02,6.06,11]tetradecan-8-one
SMILESC=CC[C@H]1C(=O)O[C@@H]2C[C@H]3[C@@H](COCOCC[Si](C)(C)C)[C@H](COCc4ccccc4)[C@@H]2[C@@]12OC(C)(C)O[C@H]32
InChIInChI=1S/C31H46O7Si/c1-7-11-25-29(32)36-26-16-22-23(18-35-20-33-14-15-39(4,5)6)24(19-34-17-21-12-9-8-10-13-21)27(26)31(25)28(22)37-30(2,3)38-31/h7-10,12-13,22-28H,1,11,14-20H2,2-6H3/t22-,23+,24-,25-,26+,27-,28+,31-/m0/s1
InChIKeyJKXQLQMMLMUTJC-KUZCBISMSA-N
XLogP5.42
TPSA72.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.79
LogP ≤ 55.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (1S,2R,6R,7R,10R,11S,12S,13S)-4,4-dimethyl-12-(phenylmethoxymethyl)-7-prop-2-enyl-13-(2-trimethylsilylethoxymethoxymethyl)-3,5,9-trioxatetracyclo[8.3.1.02,6.06,11]tetradecan-8-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,6R,7R,10R,11S,12S,13S)-4,4-dimethyl-12-(phenylmethoxymethyl)-7-prop-2-enyl-13-(2-trimethylsilylethoxymethoxymethyl)-3,5,9-trioxatetracyclo[8.3.1.02,6.06,11]tetradecan-8-one?
The IUPAC name of (1S,2R,6R,7R,10R,11S,12S,13S)-4,4-dimethyl-12-(phenylmethoxymethyl)-7-prop-2-enyl-13-(2-trimethylsilylethoxymethoxymethyl)-3,5,9-trioxatetracyclo[8.3.1.02,6.06,11]tetradecan-8-one (CID 11157225) is (1S,2R,6R,7R,10R,11S,12S,13S)-4,4-dimethyl-12-(phenylmethoxymethyl)-7-prop-2-enyl-13-(2-trimethylsilylethoxymethoxymethyl)-3,5,9-trioxatetracyclo[8.3.1.02,6.06,11]tetradecan-8-one.
What is the SMILES notation for (1S,2R,6R,7R,10R,11S,12S,13S)-4,4-dimethyl-12-(phenylmethoxymethyl)-7-prop-2-enyl-13-(2-trimethylsilylethoxymethoxymethyl)-3,5,9-trioxatetracyclo[8.3.1.02,6.06,11]tetradecan-8-one?
The canonical SMILES for (1S,2R,6R,7R,10R,11S,12S,13S)-4,4-dimethyl-12-(phenylmethoxymethyl)-7-prop-2-enyl-13-(2-trimethylsilylethoxymethoxymethyl)-3,5,9-trioxatetracyclo[8.3.1.02,6.06,11]tetradecan-8-one is C=CC[C@H]1C(=O)O[C@@H]2C[C@H]3[C@@H](COCOCC[Si](C)(C)C)[C@H](COCc4ccccc4)[C@@H]2[C@@]12OC(C)(C)O[C@H]32.
What is the InChIKey of (1S,2R,6R,7R,10R,11S,12S,13S)-4,4-dimethyl-12-(phenylmethoxymethyl)-7-prop-2-enyl-13-(2-trimethylsilylethoxymethoxymethyl)-3,5,9-trioxatetracyclo[8.3.1.02,6.06,11]tetradecan-8-one?
The InChIKey is JKXQLQMMLMUTJC-KUZCBISMSA-N. The full InChI is InChI=1S/C31H46O7Si/c1-7-11-25-29(32)36-26-16-22-23(18-35-20-33-14-15-39(4,5)6)24(19-34-17-21-12-9-8-10-13-21)27(26)31(25)28(22)37-30(2,3)38-31/h7-10,12-13,22-28H,1,11,14-20H2,2-6H3/t22-,23+,24-,25-,26+,27-,28+,31-/m0/s1.
What are the key properties of (1S,2R,6R,7R,10R,11S,12S,13S)-4,4-dimethyl-12-(phenylmethoxymethyl)-7-prop-2-enyl-13-(2-trimethylsilylethoxymethoxymethyl)-3,5,9-trioxatetracyclo[8.3.1.02,6.06,11]tetradecan-8-one?
(1S,2R,6R,7R,10R,11S,12S,13S)-4,4-dimethyl-12-(phenylmethoxymethyl)-7-prop-2-enyl-13-(2-trimethylsilylethoxymethoxymethyl)-3,5,9-trioxatetracyclo[8.3.1.02,6.06,11]tetradecan-8-one has a molecular weight of 558.79 g/mol, XLogP of 5.42, 13 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,6R,7R,10R,11S,12S,13S)-4,4-dimethyl-12-(phenylmethoxymethyl)-7-prop-2-enyl-13-(2-trimethylsilylethoxymethoxymethyl)-3,5,9-trioxatetracyclo[8.3.1.02,6.06,11]tetradecan-8-one is sourced from PubChem (CID 11157225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).