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

C24H44O5Si — CID 11826328

IUPAC(2S,3R,3aR,6S,7S,8aS)-7-[tert-butyl(dimethyl)silyl]oxy-2-(1,3-dioxolan-2-yl)-6-methyl-3-[(2-methylpropan-2-yl)oxy]-2,3,3a,5,6,7,8,8a-octahydro-1H-azulen-4-one
SMILESC[C@H]1CC(=O)[C@@H]2[C@H](C[C@@H]1O[Si](C)(C)C(C)(C)C)C[C@H](C1OCCO1)[C@H]2OC(C)(C)C
InChIInChI=1S/C24H44O5Si/c1-15-12-18(25)20-16(14-19(15)29-30(8,9)24(5,6)7)13-17(22-26-10-11-27-22)21(20)28-23(2,3)4/h15-17,19-22H,10-14H2,1-9H3/t15-,16-,17-,19-,20-,21+/m0/s1
InChIKeyPFWXBCDNBFRHFY-RZCQQDKOSA-N
MW440.70 g/mol
LogP5.18
Rot. Bonds4

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

(2S,3R,3aR,6S,7S,8aS)-7-[tert-butyl(dimethyl)silyl]oxy-2-(1,3-dioxolan-2-yl)-6-methyl-3-[(2-methylpropan-2-yl)oxy]-2,3,3a,5,6,7,8,8a-octahydro-1H-azulen-4-one (PubChem CID 11826328) has the molecular formula C24H44O5Si and a molecular weight of 440.70 g/mol. Its IUPAC name is (2S,3R,3aR,6S,7S,8aS)-7-[tert-butyl(dimethyl)silyl]oxy-2-(1,3-dioxolan-2-yl)-6-methyl-3-[(2-methylpropan-2-yl)oxy]-2,3,3a,5,6,7,8,8a-octahydro-1H-azulen-4-one.

Molecular Properties

Compound Name(2S,3R,3aR,6S,7S,8aS)-7-[tert-butyl(dimethyl)silyl]oxy-2-(1,3-dioxolan-2-yl)-6-methyl-3-[(2-methylpropan-2-yl)oxy]-2,3,3a,5,6,7,8,8a-octahydro-1H-azulen-4-one
PubChem CID11826328
Molecular FormulaC24H44O5Si
Molecular Weight440.70 g/mol
Exact Mass440.30
IUPAC Name(2S,3R,3aR,6S,7S,8aS)-7-[tert-butyl(dimethyl)silyl]oxy-2-(1,3-dioxolan-2-yl)-6-methyl-3-[(2-methylpropan-2-yl)oxy]-2,3,3a,5,6,7,8,8a-octahydro-1H-azulen-4-one
SMILESC[C@H]1CC(=O)[C@@H]2[C@H](C[C@@H]1O[Si](C)(C)C(C)(C)C)C[C@H](C1OCCO1)[C@H]2OC(C)(C)C
InChIInChI=1S/C24H44O5Si/c1-15-12-18(25)20-16(14-19(15)29-30(8,9)24(5,6)7)13-17(22-26-10-11-27-22)21(20)28-23(2,3)4/h15-17,19-22H,10-14H2,1-9H3/t15-,16-,17-,19-,20-,21+/m0/s1
InChIKeyPFWXBCDNBFRHFY-RZCQQDKOSA-N
XLogP5.18
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.70
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2S,3R,3aR,6S,7S,8aS)-7-[tert-butyl(dimethyl)silyl]oxy-2-(1,3-dioxolan-2-yl)-6-methyl-3-[(2-methylpropan-2-yl)oxy]-2,3,3a,5,6,7,8,8a-octahydro-1H-azulen-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,3aR,6S,7S,8aS)-7-[tert-butyl(dimethyl)silyl]oxy-2-(1,3-dioxolan-2-yl)-6-methyl-3-[(2-methylpropan-2-yl)oxy]-2,3,3a,5,6,7,8,8a-octahydro-1H-azulen-4-one?
The IUPAC name of (2S,3R,3aR,6S,7S,8aS)-7-[tert-butyl(dimethyl)silyl]oxy-2-(1,3-dioxolan-2-yl)-6-methyl-3-[(2-methylpropan-2-yl)oxy]-2,3,3a,5,6,7,8,8a-octahydro-1H-azulen-4-one (CID 11826328) is (2S,3R,3aR,6S,7S,8aS)-7-[tert-butyl(dimethyl)silyl]oxy-2-(1,3-dioxolan-2-yl)-6-methyl-3-[(2-methylpropan-2-yl)oxy]-2,3,3a,5,6,7,8,8a-octahydro-1H-azulen-4-one.
What is the SMILES notation for (2S,3R,3aR,6S,7S,8aS)-7-[tert-butyl(dimethyl)silyl]oxy-2-(1,3-dioxolan-2-yl)-6-methyl-3-[(2-methylpropan-2-yl)oxy]-2,3,3a,5,6,7,8,8a-octahydro-1H-azulen-4-one?
The canonical SMILES for (2S,3R,3aR,6S,7S,8aS)-7-[tert-butyl(dimethyl)silyl]oxy-2-(1,3-dioxolan-2-yl)-6-methyl-3-[(2-methylpropan-2-yl)oxy]-2,3,3a,5,6,7,8,8a-octahydro-1H-azulen-4-one is C[C@H]1CC(=O)[C@@H]2[C@H](C[C@@H]1O[Si](C)(C)C(C)(C)C)C[C@H](C1OCCO1)[C@H]2OC(C)(C)C.
What is the InChIKey of (2S,3R,3aR,6S,7S,8aS)-7-[tert-butyl(dimethyl)silyl]oxy-2-(1,3-dioxolan-2-yl)-6-methyl-3-[(2-methylpropan-2-yl)oxy]-2,3,3a,5,6,7,8,8a-octahydro-1H-azulen-4-one?
The InChIKey is PFWXBCDNBFRHFY-RZCQQDKOSA-N. The full InChI is InChI=1S/C24H44O5Si/c1-15-12-18(25)20-16(14-19(15)29-30(8,9)24(5,6)7)13-17(22-26-10-11-27-22)21(20)28-23(2,3)4/h15-17,19-22H,10-14H2,1-9H3/t15-,16-,17-,19-,20-,21+/m0/s1.
What are the key properties of (2S,3R,3aR,6S,7S,8aS)-7-[tert-butyl(dimethyl)silyl]oxy-2-(1,3-dioxolan-2-yl)-6-methyl-3-[(2-methylpropan-2-yl)oxy]-2,3,3a,5,6,7,8,8a-octahydro-1H-azulen-4-one?
(2S,3R,3aR,6S,7S,8aS)-7-[tert-butyl(dimethyl)silyl]oxy-2-(1,3-dioxolan-2-yl)-6-methyl-3-[(2-methylpropan-2-yl)oxy]-2,3,3a,5,6,7,8,8a-octahydro-1H-azulen-4-one has a molecular weight of 440.70 g/mol, XLogP of 5.18, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,3aR,6S,7S,8aS)-7-[tert-butyl(dimethyl)silyl]oxy-2-(1,3-dioxolan-2-yl)-6-methyl-3-[(2-methylpropan-2-yl)oxy]-2,3,3a,5,6,7,8,8a-octahydro-1H-azulen-4-one is sourced from PubChem (CID 11826328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).