(1S,2S,5S,6S,7S,10S,12S,13E,16R)-13-(methoxymethylidene)-2,6-dimethyl-5-tri(propan-2-yl)silyloxytetracyclo[10.3.1.01,10.02,7]hexadec-8-en-16-ol

C29H50O3Si — CID 10994385

IUPAC(1S,2S,5S,6S,7S,10S,12S,13E,16R)-13-(methoxymethylidene)-2,6-dimethyl-5-tri(propan-2-yl)silyloxytetracyclo[10.3.1.01,10.02,7]hexadec-8-en-16-ol
SMILESCO/C=C1\CC[C@]23[C@H](C=C[C@H]4[C@H](C)[C@@H](O[Si](C(C)C)(C(C)C)C(C)C)CC[C@@]42C)C[C@@H]1[C@H]3O
InChIInChI=1S/C29H50O3Si/c1-18(2)33(19(3)4,20(5)6)32-26-13-14-28(8)25(21(26)7)11-10-23-16-24-22(17-31-9)12-15-29(23,28)27(24)30/h10-11,17-21,23-27,30H,12-16H2,1-9H3/b22-17+/t21-,23+,24-,25-,26-,27+,28-,29+/m0/s1
InChIKeyOYVIUHLSJRBKBP-PJBXZLCASA-N
MW474.80 g/mol
LogP7.48
Rot. Bonds6

About (1S,2S,5S,6S,7S,10S,12S,13E,16R)-13-(methoxymethylidene)-2,6-dimethyl-5-tri(propan-2-yl)silyloxytetracyclo[10.3.1.01,10.02,7]hexadec-8-en-16-ol

(1S,2S,5S,6S,7S,10S,12S,13E,16R)-13-(methoxymethylidene)-2,6-dimethyl-5-tri(propan-2-yl)silyloxytetracyclo[10.3.1.01,10.02,7]hexadec-8-en-16-ol (PubChem CID 10994385) has the molecular formula C29H50O3Si and a molecular weight of 474.80 g/mol. Its IUPAC name is (1S,2S,5S,6S,7S,10S,12S,13E,16R)-13-(methoxymethylidene)-2,6-dimethyl-5-tri(propan-2-yl)silyloxytetracyclo[10.3.1.01,10.02,7]hexadec-8-en-16-ol.

Molecular Properties

Compound Name(1S,2S,5S,6S,7S,10S,12S,13E,16R)-13-(methoxymethylidene)-2,6-dimethyl-5-tri(propan-2-yl)silyloxytetracyclo[10.3.1.01,10.02,7]hexadec-8-en-16-ol
PubChem CID10994385
Molecular FormulaC29H50O3Si
Molecular Weight474.80 g/mol
Exact Mass474.35
IUPAC Name(1S,2S,5S,6S,7S,10S,12S,13E,16R)-13-(methoxymethylidene)-2,6-dimethyl-5-tri(propan-2-yl)silyloxytetracyclo[10.3.1.01,10.02,7]hexadec-8-en-16-ol
SMILESCO/C=C1\CC[C@]23[C@H](C=C[C@H]4[C@H](C)[C@@H](O[Si](C(C)C)(C(C)C)C(C)C)CC[C@@]42C)C[C@@H]1[C@H]3O
InChIInChI=1S/C29H50O3Si/c1-18(2)33(19(3)4,20(5)6)32-26-13-14-28(8)25(21(26)7)11-10-23-16-24-22(17-31-9)12-15-29(23,28)27(24)30/h10-11,17-21,23-27,30H,12-16H2,1-9H3/b22-17+/t21-,23+,24-,25-,26-,27+,28-,29+/m0/s1
InChIKeyOYVIUHLSJRBKBP-PJBXZLCASA-N
XLogP7.48
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.80
LogP ≤ 57.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'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 (1S,2S,5S,6S,7S,10S,12S,13E,16R)-13-(methoxymethylidene)-2,6-dimethyl-5-tri(propan-2-yl)silyloxytetracyclo[10.3.1.01,10.02,7]hexadec-8-en-16-ol?
The IUPAC name of (1S,2S,5S,6S,7S,10S,12S,13E,16R)-13-(methoxymethylidene)-2,6-dimethyl-5-tri(propan-2-yl)silyloxytetracyclo[10.3.1.01,10.02,7]hexadec-8-en-16-ol (CID 10994385) is (1S,2S,5S,6S,7S,10S,12S,13E,16R)-13-(methoxymethylidene)-2,6-dimethyl-5-tri(propan-2-yl)silyloxytetracyclo[10.3.1.01,10.02,7]hexadec-8-en-16-ol.
What is the SMILES notation for (1S,2S,5S,6S,7S,10S,12S,13E,16R)-13-(methoxymethylidene)-2,6-dimethyl-5-tri(propan-2-yl)silyloxytetracyclo[10.3.1.01,10.02,7]hexadec-8-en-16-ol?
The canonical SMILES for (1S,2S,5S,6S,7S,10S,12S,13E,16R)-13-(methoxymethylidene)-2,6-dimethyl-5-tri(propan-2-yl)silyloxytetracyclo[10.3.1.01,10.02,7]hexadec-8-en-16-ol is CO/C=C1\CC[C@]23[C@H](C=C[C@H]4[C@H](C)[C@@H](O[Si](C(C)C)(C(C)C)C(C)C)CC[C@@]42C)C[C@@H]1[C@H]3O.
What is the InChIKey of (1S,2S,5S,6S,7S,10S,12S,13E,16R)-13-(methoxymethylidene)-2,6-dimethyl-5-tri(propan-2-yl)silyloxytetracyclo[10.3.1.01,10.02,7]hexadec-8-en-16-ol?
The InChIKey is OYVIUHLSJRBKBP-PJBXZLCASA-N. The full InChI is InChI=1S/C29H50O3Si/c1-18(2)33(19(3)4,20(5)6)32-26-13-14-28(8)25(21(26)7)11-10-23-16-24-22(17-31-9)12-15-29(23,28)27(24)30/h10-11,17-21,23-27,30H,12-16H2,1-9H3/b22-17+/t21-,23+,24-,25-,26-,27+,28-,29+/m0/s1.
What are the key properties of (1S,2S,5S,6S,7S,10S,12S,13E,16R)-13-(methoxymethylidene)-2,6-dimethyl-5-tri(propan-2-yl)silyloxytetracyclo[10.3.1.01,10.02,7]hexadec-8-en-16-ol?
(1S,2S,5S,6S,7S,10S,12S,13E,16R)-13-(methoxymethylidene)-2,6-dimethyl-5-tri(propan-2-yl)silyloxytetracyclo[10.3.1.01,10.02,7]hexadec-8-en-16-ol has a molecular weight of 474.80 g/mol, XLogP of 7.48, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,5S,6S,7S,10S,12S,13E,16R)-13-(methoxymethylidene)-2,6-dimethyl-5-tri(propan-2-yl)silyloxytetracyclo[10.3.1.01,10.02,7]hexadec-8-en-16-ol is sourced from PubChem (CID 10994385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).