(2R,3R,3aR,6S,6aR)-2-(dimethoxymethyl)-6-methyl-3-(3-trimethylsilylprop-2-ynyl)-3,3a,6,6a-tetrahydro-2H-pentalen-1-one

C18H28O3Si — CID 11198011

IUPAC(2R,3R,3aR,6S,6aR)-2-(dimethoxymethyl)-6-methyl-3-(3-trimethylsilylprop-2-ynyl)-3,3a,6,6a-tetrahydro-2H-pentalen-1-one
SMILESCOC(OC)[C@@H]1C(=O)[C@H]2[C@H](C=C[C@@H]2C)[C@H]1CC#C[Si](C)(C)C
InChIInChI=1S/C18H28O3Si/c1-12-9-10-14-13(8-7-11-22(4,5)6)16(17(19)15(12)14)18(20-2)21-3/h9-10,12-16,18H,8H2,1-6H3/t12-,13+,14+,15+,16-/m0/s1
InChIKeyPWXMOSVXHIWELT-GCSSGZNBSA-N
MW320.51 g/mol
LogP3.13
Rot. Bonds4

About (2R,3R,3aR,6S,6aR)-2-(dimethoxymethyl)-6-methyl-3-(3-trimethylsilylprop-2-ynyl)-3,3a,6,6a-tetrahydro-2H-pentalen-1-one

(2R,3R,3aR,6S,6aR)-2-(dimethoxymethyl)-6-methyl-3-(3-trimethylsilylprop-2-ynyl)-3,3a,6,6a-tetrahydro-2H-pentalen-1-one (PubChem CID 11198011) has the molecular formula C18H28O3Si and a molecular weight of 320.51 g/mol. Its IUPAC name is (2R,3R,3aR,6S,6aR)-2-(dimethoxymethyl)-6-methyl-3-(3-trimethylsilylprop-2-ynyl)-3,3a,6,6a-tetrahydro-2H-pentalen-1-one.

Molecular Properties

Compound Name(2R,3R,3aR,6S,6aR)-2-(dimethoxymethyl)-6-methyl-3-(3-trimethylsilylprop-2-ynyl)-3,3a,6,6a-tetrahydro-2H-pentalen-1-one
PubChem CID11198011
Molecular FormulaC18H28O3Si
Molecular Weight320.51 g/mol
Exact Mass320.18
IUPAC Name(2R,3R,3aR,6S,6aR)-2-(dimethoxymethyl)-6-methyl-3-(3-trimethylsilylprop-2-ynyl)-3,3a,6,6a-tetrahydro-2H-pentalen-1-one
SMILESCOC(OC)[C@@H]1C(=O)[C@H]2[C@H](C=C[C@@H]2C)[C@H]1CC#C[Si](C)(C)C
InChIInChI=1S/C18H28O3Si/c1-12-9-10-14-13(8-7-11-22(4,5)6)16(17(19)15(12)14)18(20-2)21-3/h9-10,12-16,18H,8H2,1-6H3/t12-,13+,14+,15+,16-/m0/s1
InChIKeyPWXMOSVXHIWELT-GCSSGZNBSA-N
XLogP3.13
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.51
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(2R,3R,3aR,6S,6aR)-2-(dimethoxymethyl)-6-methyl-3-prop-2-ynyl-3,3a,6,6a-tetrahydro-2H-pentalen-1-one
CID 162401574

Frequently Asked Questions

What is the IUPAC name of (2R,3R,3aR,6S,6aR)-2-(dimethoxymethyl)-6-methyl-3-(3-trimethylsilylprop-2-ynyl)-3,3a,6,6a-tetrahydro-2H-pentalen-1-one?
The IUPAC name of (2R,3R,3aR,6S,6aR)-2-(dimethoxymethyl)-6-methyl-3-(3-trimethylsilylprop-2-ynyl)-3,3a,6,6a-tetrahydro-2H-pentalen-1-one (CID 11198011) is (2R,3R,3aR,6S,6aR)-2-(dimethoxymethyl)-6-methyl-3-(3-trimethylsilylprop-2-ynyl)-3,3a,6,6a-tetrahydro-2H-pentalen-1-one.
What is the SMILES notation for (2R,3R,3aR,6S,6aR)-2-(dimethoxymethyl)-6-methyl-3-(3-trimethylsilylprop-2-ynyl)-3,3a,6,6a-tetrahydro-2H-pentalen-1-one?
The canonical SMILES for (2R,3R,3aR,6S,6aR)-2-(dimethoxymethyl)-6-methyl-3-(3-trimethylsilylprop-2-ynyl)-3,3a,6,6a-tetrahydro-2H-pentalen-1-one is COC(OC)[C@@H]1C(=O)[C@H]2[C@H](C=C[C@@H]2C)[C@H]1CC#C[Si](C)(C)C.
What is the InChIKey of (2R,3R,3aR,6S,6aR)-2-(dimethoxymethyl)-6-methyl-3-(3-trimethylsilylprop-2-ynyl)-3,3a,6,6a-tetrahydro-2H-pentalen-1-one?
The InChIKey is PWXMOSVXHIWELT-GCSSGZNBSA-N. The full InChI is InChI=1S/C18H28O3Si/c1-12-9-10-14-13(8-7-11-22(4,5)6)16(17(19)15(12)14)18(20-2)21-3/h9-10,12-16,18H,8H2,1-6H3/t12-,13+,14+,15+,16-/m0/s1.
What are the key properties of (2R,3R,3aR,6S,6aR)-2-(dimethoxymethyl)-6-methyl-3-(3-trimethylsilylprop-2-ynyl)-3,3a,6,6a-tetrahydro-2H-pentalen-1-one?
(2R,3R,3aR,6S,6aR)-2-(dimethoxymethyl)-6-methyl-3-(3-trimethylsilylprop-2-ynyl)-3,3a,6,6a-tetrahydro-2H-pentalen-1-one has a molecular weight of 320.51 g/mol, XLogP of 3.13, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,3aR,6S,6aR)-2-(dimethoxymethyl)-6-methyl-3-(3-trimethylsilylprop-2-ynyl)-3,3a,6,6a-tetrahydro-2H-pentalen-1-one is sourced from PubChem (CID 11198011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).