(1R,2S,5S,6S,8R,9R,13R,14R)-6-methyl-10-methylidene-13-propan-2-yl-2-trimethylsilyloxy-15,16-dioxatetracyclo[6.6.1.12,5.09,14]hexadecan-6-ol

C22H38O4Si — CID 138981945

IUPAC(1R,2S,5S,6S,8R,9R,13R,14R)-6-methyl-10-methylidene-13-propan-2-yl-2-trimethylsilyloxy-15,16-dioxatetracyclo[6.6.1.12,5.09,14]hexadecan-6-ol
SMILESC=C1CC[C@H](C(C)C)[C@@H]2[C@H]1[C@H]1C[C@](C)(O)[C@@H]3CC[C@@](O[Si](C)(C)C)(O3)[C@@H]2O1
InChIInChI=1S/C22H38O4Si/c1-13(2)15-9-8-14(3)18-16-12-21(4,23)17-10-11-22(25-17,26-27(5,6)7)20(24-16)19(15)18/h13,15-20,23H,3,8-12H2,1-2,4-7H3/t15-,16-,17+,18-,19-,20-,21+,22+/m1/s1
InChIKeyNOVQUXHDEKHHIV-RFWNCFTCSA-N
MW394.63 g/mol
LogP4.49
Rot. Bonds3

About (1R,2S,5S,6S,8R,9R,13R,14R)-6-methyl-10-methylidene-13-propan-2-yl-2-trimethylsilyloxy-15,16-dioxatetracyclo[6.6.1.12,5.09,14]hexadecan-6-ol

(1R,2S,5S,6S,8R,9R,13R,14R)-6-methyl-10-methylidene-13-propan-2-yl-2-trimethylsilyloxy-15,16-dioxatetracyclo[6.6.1.12,5.09,14]hexadecan-6-ol (PubChem CID 138981945) has the molecular formula C22H38O4Si and a molecular weight of 394.63 g/mol. Its IUPAC name is (1R,2S,5S,6S,8R,9R,13R,14R)-6-methyl-10-methylidene-13-propan-2-yl-2-trimethylsilyloxy-15,16-dioxatetracyclo[6.6.1.12,5.09,14]hexadecan-6-ol.

Molecular Properties

Compound Name(1R,2S,5S,6S,8R,9R,13R,14R)-6-methyl-10-methylidene-13-propan-2-yl-2-trimethylsilyloxy-15,16-dioxatetracyclo[6.6.1.12,5.09,14]hexadecan-6-ol
PubChem CID138981945
Molecular FormulaC22H38O4Si
Molecular Weight394.63 g/mol
Exact Mass394.25
IUPAC Name(1R,2S,5S,6S,8R,9R,13R,14R)-6-methyl-10-methylidene-13-propan-2-yl-2-trimethylsilyloxy-15,16-dioxatetracyclo[6.6.1.12,5.09,14]hexadecan-6-ol
SMILESC=C1CC[C@H](C(C)C)[C@@H]2[C@H]1[C@H]1C[C@](C)(O)[C@@H]3CC[C@@](O[Si](C)(C)C)(O3)[C@@H]2O1
InChIInChI=1S/C22H38O4Si/c1-13(2)15-9-8-14(3)18-16-12-21(4,23)17-10-11-22(25-17,26-27(5,6)7)20(24-16)19(15)18/h13,15-20,23H,3,8-12H2,1-2,4-7H3/t15-,16-,17+,18-,19-,20-,21+,22+/m1/s1
InChIKeyNOVQUXHDEKHHIV-RFWNCFTCSA-N
XLogP4.49
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.63
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1R,2S,5S,6S,8R,9R,13R,14R)-6-methyl-10-methylidene-13-propan-2-yl-2-trimethylsilyloxy-15,16-dioxatetracyclo[6.6.1.12,5.09,14]hexadecan-6-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,5S,6S,8R,9R,13R,14R)-6-methyl-10-methylidene-13-propan-2-yl-2-trimethylsilyloxy-15,16-dioxatetracyclo[6.6.1.12,5.09,14]hexadecan-6-ol?
The IUPAC name of (1R,2S,5S,6S,8R,9R,13R,14R)-6-methyl-10-methylidene-13-propan-2-yl-2-trimethylsilyloxy-15,16-dioxatetracyclo[6.6.1.12,5.09,14]hexadecan-6-ol (CID 138981945) is (1R,2S,5S,6S,8R,9R,13R,14R)-6-methyl-10-methylidene-13-propan-2-yl-2-trimethylsilyloxy-15,16-dioxatetracyclo[6.6.1.12,5.09,14]hexadecan-6-ol.
What is the SMILES notation for (1R,2S,5S,6S,8R,9R,13R,14R)-6-methyl-10-methylidene-13-propan-2-yl-2-trimethylsilyloxy-15,16-dioxatetracyclo[6.6.1.12,5.09,14]hexadecan-6-ol?
The canonical SMILES for (1R,2S,5S,6S,8R,9R,13R,14R)-6-methyl-10-methylidene-13-propan-2-yl-2-trimethylsilyloxy-15,16-dioxatetracyclo[6.6.1.12,5.09,14]hexadecan-6-ol is C=C1CC[C@H](C(C)C)[C@@H]2[C@H]1[C@H]1C[C@](C)(O)[C@@H]3CC[C@@](O[Si](C)(C)C)(O3)[C@@H]2O1.
What is the InChIKey of (1R,2S,5S,6S,8R,9R,13R,14R)-6-methyl-10-methylidene-13-propan-2-yl-2-trimethylsilyloxy-15,16-dioxatetracyclo[6.6.1.12,5.09,14]hexadecan-6-ol?
The InChIKey is NOVQUXHDEKHHIV-RFWNCFTCSA-N. The full InChI is InChI=1S/C22H38O4Si/c1-13(2)15-9-8-14(3)18-16-12-21(4,23)17-10-11-22(25-17,26-27(5,6)7)20(24-16)19(15)18/h13,15-20,23H,3,8-12H2,1-2,4-7H3/t15-,16-,17+,18-,19-,20-,21+,22+/m1/s1.
What are the key properties of (1R,2S,5S,6S,8R,9R,13R,14R)-6-methyl-10-methylidene-13-propan-2-yl-2-trimethylsilyloxy-15,16-dioxatetracyclo[6.6.1.12,5.09,14]hexadecan-6-ol?
(1R,2S,5S,6S,8R,9R,13R,14R)-6-methyl-10-methylidene-13-propan-2-yl-2-trimethylsilyloxy-15,16-dioxatetracyclo[6.6.1.12,5.09,14]hexadecan-6-ol has a molecular weight of 394.63 g/mol, XLogP of 4.49, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,5S,6S,8R,9R,13R,14R)-6-methyl-10-methylidene-13-propan-2-yl-2-trimethylsilyloxy-15,16-dioxatetracyclo[6.6.1.12,5.09,14]hexadecan-6-ol is sourced from PubChem (CID 138981945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).