(1aR,4S,7aS,7bR)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,1-dimethyl-2,3,4,7,7a,7b-hexahydro-1aH-cyclopropa[e]azulen-6-one

C20H34O2Si — CID 11110430

IUPAC(1aR,4S,7aS,7bR)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,1-dimethyl-2,3,4,7,7a,7b-hexahydro-1aH-cyclopropa[e]azulen-6-one
SMILESCC1(C)[C@H]2[C@@H]3CC(=O)C=C3[C@@H](CO[Si](C)(C)C(C)(C)C)CC[C@H]21
InChIInChI=1S/C20H34O2Si/c1-19(2,3)23(6,7)22-12-13-8-9-17-18(20(17,4)5)16-11-14(21)10-15(13)16/h10,13,16-18H,8-9,11-12H2,1-7H3/t13-,16-,17-,18+/m1/s1
InChIKeyFOZANUWGLHANLV-PILAGYSTSA-N
MW334.58 g/mol
LogP5.21
Rot. Bonds3

About (1aR,4S,7aS,7bR)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,1-dimethyl-2,3,4,7,7a,7b-hexahydro-1aH-cyclopropa[e]azulen-6-one

(1aR,4S,7aS,7bR)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,1-dimethyl-2,3,4,7,7a,7b-hexahydro-1aH-cyclopropa[e]azulen-6-one (PubChem CID 11110430) has the molecular formula C20H34O2Si and a molecular weight of 334.58 g/mol. Its IUPAC name is (1aR,4S,7aS,7bR)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,1-dimethyl-2,3,4,7,7a,7b-hexahydro-1aH-cyclopropa[e]azulen-6-one.

Molecular Properties

Compound Name(1aR,4S,7aS,7bR)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,1-dimethyl-2,3,4,7,7a,7b-hexahydro-1aH-cyclopropa[e]azulen-6-one
PubChem CID11110430
Molecular FormulaC20H34O2Si
Molecular Weight334.58 g/mol
Exact Mass334.23
IUPAC Name(1aR,4S,7aS,7bR)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,1-dimethyl-2,3,4,7,7a,7b-hexahydro-1aH-cyclopropa[e]azulen-6-one
SMILESCC1(C)[C@H]2[C@@H]3CC(=O)C=C3[C@@H](CO[Si](C)(C)C(C)(C)C)CC[C@H]21
InChIInChI=1S/C20H34O2Si/c1-19(2,3)23(6,7)22-12-13-8-9-17-18(20(17,4)5)16-11-14(21)10-15(13)16/h10,13,16-18H,8-9,11-12H2,1-7H3/t13-,16-,17-,18+/m1/s1
InChIKeyFOZANUWGLHANLV-PILAGYSTSA-N
XLogP5.21
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.58
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1aR,4S,7aS,7bR)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,1-dimethyl-2,3,4,7,7a,7b-hexahydro-1aH-cyclopropa[e]azulen-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1aR,4S,7aS,7bR)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,1-dimethyl-2,3,4,7,7a,7b-hexahydro-1aH-cyclopropa[e]azulen-6-one?
The IUPAC name of (1aR,4S,7aS,7bR)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,1-dimethyl-2,3,4,7,7a,7b-hexahydro-1aH-cyclopropa[e]azulen-6-one (CID 11110430) is (1aR,4S,7aS,7bR)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,1-dimethyl-2,3,4,7,7a,7b-hexahydro-1aH-cyclopropa[e]azulen-6-one.
What is the SMILES notation for (1aR,4S,7aS,7bR)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,1-dimethyl-2,3,4,7,7a,7b-hexahydro-1aH-cyclopropa[e]azulen-6-one?
The canonical SMILES for (1aR,4S,7aS,7bR)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,1-dimethyl-2,3,4,7,7a,7b-hexahydro-1aH-cyclopropa[e]azulen-6-one is CC1(C)[C@H]2[C@@H]3CC(=O)C=C3[C@@H](CO[Si](C)(C)C(C)(C)C)CC[C@H]21.
What is the InChIKey of (1aR,4S,7aS,7bR)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,1-dimethyl-2,3,4,7,7a,7b-hexahydro-1aH-cyclopropa[e]azulen-6-one?
The InChIKey is FOZANUWGLHANLV-PILAGYSTSA-N. The full InChI is InChI=1S/C20H34O2Si/c1-19(2,3)23(6,7)22-12-13-8-9-17-18(20(17,4)5)16-11-14(21)10-15(13)16/h10,13,16-18H,8-9,11-12H2,1-7H3/t13-,16-,17-,18+/m1/s1.
What are the key properties of (1aR,4S,7aS,7bR)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,1-dimethyl-2,3,4,7,7a,7b-hexahydro-1aH-cyclopropa[e]azulen-6-one?
(1aR,4S,7aS,7bR)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,1-dimethyl-2,3,4,7,7a,7b-hexahydro-1aH-cyclopropa[e]azulen-6-one has a molecular weight of 334.58 g/mol, XLogP of 5.21, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1aR,4S,7aS,7bR)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,1-dimethyl-2,3,4,7,7a,7b-hexahydro-1aH-cyclopropa[e]azulen-6-one is sourced from PubChem (CID 11110430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).