methyl 2-[(1S,3aS,5aR,6R,7R,8S,8aR,8bS)-2-acetyl-6,8-bis[[tert-butyl(dimethyl)silyl]oxy]-4,7-dimethyl-1,3a,5a,6,7,8,8a,8b-octahydro-as-indacen-1-yl]acetate

C31H54O5Si2 — CID 11238361

IUPACmethyl 2-[(1S,3aS,5aR,6R,7R,8S,8aR,8bS)-2-acetyl-6,8-bis[[tert-butyl(dimethyl)silyl]oxy]-4,7-dimethyl-1,3a,5a,6,7,8,8a,8b-octahydro-as-indacen-1-yl]acetate
SMILESCOC(=O)C[C@@H]1C(C(C)=O)=C[C@H]2C(C)=C[C@H]3[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]3[C@@H]12
InChIInChI=1S/C31H54O5Si2/c1-18-15-24-27(26-21(18)16-22(20(3)32)23(26)17-25(33)34-10)29(36-38(13,14)31(7,8)9)19(2)28(24)35-37(11,12)30(4,5)6/h15-16,19,21,23-24,26-29H,17H2,1-14H3/t19-,21-,23+,24+,26+,27-,28-,29+/m0/s1
InChIKeyKSGYNAZHHVMKFV-ZIBXWQRGSA-N
MW562.94 g/mol
LogP7.55
Rot. Bonds7

About methyl 2-[(1S,3aS,5aR,6R,7R,8S,8aR,8bS)-2-acetyl-6,8-bis[[tert-butyl(dimethyl)silyl]oxy]-4,7-dimethyl-1,3a,5a,6,7,8,8a,8b-octahydro-as-indacen-1-yl]acetate

methyl 2-[(1S,3aS,5aR,6R,7R,8S,8aR,8bS)-2-acetyl-6,8-bis[[tert-butyl(dimethyl)silyl]oxy]-4,7-dimethyl-1,3a,5a,6,7,8,8a,8b-octahydro-as-indacen-1-yl]acetate (PubChem CID 11238361) has the molecular formula C31H54O5Si2 and a molecular weight of 562.94 g/mol. Its IUPAC name is methyl 2-[(1S,3aS,5aR,6R,7R,8S,8aR,8bS)-2-acetyl-6,8-bis[[tert-butyl(dimethyl)silyl]oxy]-4,7-dimethyl-1,3a,5a,6,7,8,8a,8b-octahydro-as-indacen-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(1S,3aS,5aR,6R,7R,8S,8aR,8bS)-2-acetyl-6,8-bis[[tert-butyl(dimethyl)silyl]oxy]-4,7-dimethyl-1,3a,5a,6,7,8,8a,8b-octahydro-as-indacen-1-yl]acetate
PubChem CID11238361
Molecular FormulaC31H54O5Si2
Molecular Weight562.94 g/mol
Exact Mass562.35
IUPAC Namemethyl 2-[(1S,3aS,5aR,6R,7R,8S,8aR,8bS)-2-acetyl-6,8-bis[[tert-butyl(dimethyl)silyl]oxy]-4,7-dimethyl-1,3a,5a,6,7,8,8a,8b-octahydro-as-indacen-1-yl]acetate
SMILESCOC(=O)C[C@@H]1C(C(C)=O)=C[C@H]2C(C)=C[C@H]3[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]3[C@@H]12
InChIInChI=1S/C31H54O5Si2/c1-18-15-24-27(26-21(18)16-22(20(3)32)23(26)17-25(33)34-10)29(36-38(13,14)31(7,8)9)19(2)28(24)35-37(11,12)30(4,5)6/h15-16,19,21,23-24,26-29H,17H2,1-14H3/t19-,21-,23+,24+,26+,27-,28-,29+/m0/s1
InChIKeyKSGYNAZHHVMKFV-ZIBXWQRGSA-N
XLogP7.55
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.94
LogP ≤ 57.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 2-[(1S,3aS,5aR,6R,7R,8S,8aR,8bS)-2-acetyl-6,8-bis[[tert-butyl(dimethyl)silyl]oxy]-4,7-dimethyl-1,3a,5a,6,7,8,8a,8b-octahydro-as-indacen-1-yl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1S,3aS,5aR,6R,7R,8S,8aR,8bS)-2-acetyl-6,8-bis[[tert-butyl(dimethyl)silyl]oxy]-4,7-dimethyl-1,3a,5a,6,7,8,8a,8b-octahydro-as-indacen-1-yl]acetate?
The IUPAC name of methyl 2-[(1S,3aS,5aR,6R,7R,8S,8aR,8bS)-2-acetyl-6,8-bis[[tert-butyl(dimethyl)silyl]oxy]-4,7-dimethyl-1,3a,5a,6,7,8,8a,8b-octahydro-as-indacen-1-yl]acetate (CID 11238361) is methyl 2-[(1S,3aS,5aR,6R,7R,8S,8aR,8bS)-2-acetyl-6,8-bis[[tert-butyl(dimethyl)silyl]oxy]-4,7-dimethyl-1,3a,5a,6,7,8,8a,8b-octahydro-as-indacen-1-yl]acetate.
What is the SMILES notation for methyl 2-[(1S,3aS,5aR,6R,7R,8S,8aR,8bS)-2-acetyl-6,8-bis[[tert-butyl(dimethyl)silyl]oxy]-4,7-dimethyl-1,3a,5a,6,7,8,8a,8b-octahydro-as-indacen-1-yl]acetate?
The canonical SMILES for methyl 2-[(1S,3aS,5aR,6R,7R,8S,8aR,8bS)-2-acetyl-6,8-bis[[tert-butyl(dimethyl)silyl]oxy]-4,7-dimethyl-1,3a,5a,6,7,8,8a,8b-octahydro-as-indacen-1-yl]acetate is COC(=O)C[C@@H]1C(C(C)=O)=C[C@H]2C(C)=C[C@H]3[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]3[C@@H]12.
What is the InChIKey of methyl 2-[(1S,3aS,5aR,6R,7R,8S,8aR,8bS)-2-acetyl-6,8-bis[[tert-butyl(dimethyl)silyl]oxy]-4,7-dimethyl-1,3a,5a,6,7,8,8a,8b-octahydro-as-indacen-1-yl]acetate?
The InChIKey is KSGYNAZHHVMKFV-ZIBXWQRGSA-N. The full InChI is InChI=1S/C31H54O5Si2/c1-18-15-24-27(26-21(18)16-22(20(3)32)23(26)17-25(33)34-10)29(36-38(13,14)31(7,8)9)19(2)28(24)35-37(11,12)30(4,5)6/h15-16,19,21,23-24,26-29H,17H2,1-14H3/t19-,21-,23+,24+,26+,27-,28-,29+/m0/s1.
What are the key properties of methyl 2-[(1S,3aS,5aR,6R,7R,8S,8aR,8bS)-2-acetyl-6,8-bis[[tert-butyl(dimethyl)silyl]oxy]-4,7-dimethyl-1,3a,5a,6,7,8,8a,8b-octahydro-as-indacen-1-yl]acetate?
methyl 2-[(1S,3aS,5aR,6R,7R,8S,8aR,8bS)-2-acetyl-6,8-bis[[tert-butyl(dimethyl)silyl]oxy]-4,7-dimethyl-1,3a,5a,6,7,8,8a,8b-octahydro-as-indacen-1-yl]acetate has a molecular weight of 562.94 g/mol, XLogP of 7.55, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(1S,3aS,5aR,6R,7R,8S,8aR,8bS)-2-acetyl-6,8-bis[[tert-butyl(dimethyl)silyl]oxy]-4,7-dimethyl-1,3a,5a,6,7,8,8a,8b-octahydro-as-indacen-1-yl]acetate is sourced from PubChem (CID 11238361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).