(3R,3aR,6S,8R,8aR)-8-[tert-butyl(dimethyl)silyl]oxy-3-methyl-6-prop-2-enyl-2,3,3a,4,6,7,8,8a-octahydro-1H-azulen-5-one

C20H36O2Si — CID 11404949

IUPAC(3R,3aR,6S,8R,8aR)-8-[tert-butyl(dimethyl)silyl]oxy-3-methyl-6-prop-2-enyl-2,3,3a,4,6,7,8,8a-octahydro-1H-azulen-5-one
SMILESC=CC[C@H]1C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]2CC[C@@H](C)[C@H]2CC1=O
InChIInChI=1S/C20H36O2Si/c1-8-9-15-12-19(22-23(6,7)20(3,4)5)16-11-10-14(2)17(16)13-18(15)21/h8,14-17,19H,1,9-13H2,2-7H3/t14-,15+,16-,17-,19-/m1/s1
InChIKeyNMWWSPVHOABLDN-FSNPWBFUSA-N
MW336.59 g/mol
LogP5.59
Rot. Bonds4

About (3R,3aR,6S,8R,8aR)-8-[tert-butyl(dimethyl)silyl]oxy-3-methyl-6-prop-2-enyl-2,3,3a,4,6,7,8,8a-octahydro-1H-azulen-5-one

(3R,3aR,6S,8R,8aR)-8-[tert-butyl(dimethyl)silyl]oxy-3-methyl-6-prop-2-enyl-2,3,3a,4,6,7,8,8a-octahydro-1H-azulen-5-one (PubChem CID 11404949) has the molecular formula C20H36O2Si and a molecular weight of 336.59 g/mol. Its IUPAC name is (3R,3aR,6S,8R,8aR)-8-[tert-butyl(dimethyl)silyl]oxy-3-methyl-6-prop-2-enyl-2,3,3a,4,6,7,8,8a-octahydro-1H-azulen-5-one.

Molecular Properties

Compound Name(3R,3aR,6S,8R,8aR)-8-[tert-butyl(dimethyl)silyl]oxy-3-methyl-6-prop-2-enyl-2,3,3a,4,6,7,8,8a-octahydro-1H-azulen-5-one
PubChem CID11404949
Molecular FormulaC20H36O2Si
Molecular Weight336.59 g/mol
Exact Mass336.25
IUPAC Name(3R,3aR,6S,8R,8aR)-8-[tert-butyl(dimethyl)silyl]oxy-3-methyl-6-prop-2-enyl-2,3,3a,4,6,7,8,8a-octahydro-1H-azulen-5-one
SMILESC=CC[C@H]1C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]2CC[C@@H](C)[C@H]2CC1=O
InChIInChI=1S/C20H36O2Si/c1-8-9-15-12-19(22-23(6,7)20(3,4)5)16-11-10-14(2)17(16)13-18(15)21/h8,14-17,19H,1,9-13H2,2-7H3/t14-,15+,16-,17-,19-/m1/s1
InChIKeyNMWWSPVHOABLDN-FSNPWBFUSA-N
XLogP5.59
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.59
LogP ≤ 55.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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 (3R,3aR,6S,8R,8aR)-8-[tert-butyl(dimethyl)silyl]oxy-3-methyl-6-prop-2-enyl-2,3,3a,4,6,7,8,8a-octahydro-1H-azulen-5-one?
The IUPAC name of (3R,3aR,6S,8R,8aR)-8-[tert-butyl(dimethyl)silyl]oxy-3-methyl-6-prop-2-enyl-2,3,3a,4,6,7,8,8a-octahydro-1H-azulen-5-one (CID 11404949) is (3R,3aR,6S,8R,8aR)-8-[tert-butyl(dimethyl)silyl]oxy-3-methyl-6-prop-2-enyl-2,3,3a,4,6,7,8,8a-octahydro-1H-azulen-5-one.
What is the SMILES notation for (3R,3aR,6S,8R,8aR)-8-[tert-butyl(dimethyl)silyl]oxy-3-methyl-6-prop-2-enyl-2,3,3a,4,6,7,8,8a-octahydro-1H-azulen-5-one?
The canonical SMILES for (3R,3aR,6S,8R,8aR)-8-[tert-butyl(dimethyl)silyl]oxy-3-methyl-6-prop-2-enyl-2,3,3a,4,6,7,8,8a-octahydro-1H-azulen-5-one is C=CC[C@H]1C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]2CC[C@@H](C)[C@H]2CC1=O.
What is the InChIKey of (3R,3aR,6S,8R,8aR)-8-[tert-butyl(dimethyl)silyl]oxy-3-methyl-6-prop-2-enyl-2,3,3a,4,6,7,8,8a-octahydro-1H-azulen-5-one?
The InChIKey is NMWWSPVHOABLDN-FSNPWBFUSA-N. The full InChI is InChI=1S/C20H36O2Si/c1-8-9-15-12-19(22-23(6,7)20(3,4)5)16-11-10-14(2)17(16)13-18(15)21/h8,14-17,19H,1,9-13H2,2-7H3/t14-,15+,16-,17-,19-/m1/s1.
What are the key properties of (3R,3aR,6S,8R,8aR)-8-[tert-butyl(dimethyl)silyl]oxy-3-methyl-6-prop-2-enyl-2,3,3a,4,6,7,8,8a-octahydro-1H-azulen-5-one?
(3R,3aR,6S,8R,8aR)-8-[tert-butyl(dimethyl)silyl]oxy-3-methyl-6-prop-2-enyl-2,3,3a,4,6,7,8,8a-octahydro-1H-azulen-5-one has a molecular weight of 336.59 g/mol, XLogP of 5.59, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aR,6S,8R,8aR)-8-[tert-butyl(dimethyl)silyl]oxy-3-methyl-6-prop-2-enyl-2,3,3a,4,6,7,8,8a-octahydro-1H-azulen-5-one is sourced from PubChem (CID 11404949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).