(3S,3aS,8R,8aS)-3-(1-hydroxyethyl)-8-tri(propan-2-yl)silyloxy-2,3,3a,4,6,7,8,8a-octahydro-1H-azulen-5-one

C21H40O3Si — CID 11451491

IUPAC(3S,3aS,8R,8aS)-3-(1-hydroxyethyl)-8-tri(propan-2-yl)silyloxy-2,3,3a,4,6,7,8,8a-octahydro-1H-azulen-5-one
SMILESCC(O)[C@H]1CC[C@H]2[C@H]1CC(=O)CC[C@H]2O[Si](C(C)C)(C(C)C)C(C)C
InChIInChI=1S/C21H40O3Si/c1-13(2)25(14(3)4,15(5)6)24-21-11-8-17(23)12-20-18(16(7)22)9-10-19(20)21/h13-16,18-22H,8-12H2,1-7H3/t16?,18-,19+,20+,21-/m1/s1
InChIKeyZZTXBEXIELBGDP-NDSPWTRSSA-N
MW368.63 g/mol
LogP5.32
Rot. Bonds6

About (3S,3aS,8R,8aS)-3-(1-hydroxyethyl)-8-tri(propan-2-yl)silyloxy-2,3,3a,4,6,7,8,8a-octahydro-1H-azulen-5-one

(3S,3aS,8R,8aS)-3-(1-hydroxyethyl)-8-tri(propan-2-yl)silyloxy-2,3,3a,4,6,7,8,8a-octahydro-1H-azulen-5-one (PubChem CID 11451491) has the molecular formula C21H40O3Si and a molecular weight of 368.63 g/mol. Its IUPAC name is (3S,3aS,8R,8aS)-3-(1-hydroxyethyl)-8-tri(propan-2-yl)silyloxy-2,3,3a,4,6,7,8,8a-octahydro-1H-azulen-5-one.

Molecular Properties

Compound Name(3S,3aS,8R,8aS)-3-(1-hydroxyethyl)-8-tri(propan-2-yl)silyloxy-2,3,3a,4,6,7,8,8a-octahydro-1H-azulen-5-one
PubChem CID11451491
Molecular FormulaC21H40O3Si
Molecular Weight368.63 g/mol
Exact Mass368.27
IUPAC Name(3S,3aS,8R,8aS)-3-(1-hydroxyethyl)-8-tri(propan-2-yl)silyloxy-2,3,3a,4,6,7,8,8a-octahydro-1H-azulen-5-one
SMILESCC(O)[C@H]1CC[C@H]2[C@H]1CC(=O)CC[C@H]2O[Si](C(C)C)(C(C)C)C(C)C
InChIInChI=1S/C21H40O3Si/c1-13(2)25(14(3)4,15(5)6)24-21-11-8-17(23)12-20-18(16(7)22)9-10-19(20)21/h13-16,18-22H,8-12H2,1-7H3/t16?,18-,19+,20+,21-/m1/s1
InChIKeyZZTXBEXIELBGDP-NDSPWTRSSA-N
XLogP5.32
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.63
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (3S,3aS,8R,8aS)-3-(1-hydroxyethyl)-8-tri(propan-2-yl)silyloxy-2,3,3a,4,6,7,8,8a-octahydro-1H-azulen-5-one with MolForge

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Related Compounds

(3R,3aR,8R,8aR)-8-[tert-butyl(dimethyl)silyl]oxy-3-methyl-2,3,3a,4,6,7,8,8a-octahydro-1H-azulen-5-one
CID 11231781
(1R,3aR,7R,8aR)-7-(2-hydroxypropan-2-yl)-1-methyl-1-triethylsilyloxy-2,3,3a,5,6,7,8,8a-octahydroazulen-4-one
CID 166444495
(2R,3R,4R,5S,7S)-2-hydroxy-3,4,7-trimethyl-5-tri(propan-2-yl)silyloxycycloheptan-1-one
CID 57591417
(2R,3R,3aS,8S,8aS)-2-[tert-butyl(dimethyl)silyl]oxy-3,8-dimethyl-2,3,3a,5,6,7,8,8a-octahydro-1H-azulen-4-one
CID 10244907
(2S,3R,3aS,8S,8aS)-2-[tert-butyl(dimethyl)silyl]oxy-3,8-dimethyl-2,3,3a,5,6,7,8,8a-octahydro-1H-azulen-4-one
CID 10470671
(3S,3aS,4R,8S,8aS)-8-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-3-methyl-2,3,3a,4,6,7,8,8a-octahydro-1H-azulen-5-one
CID 10892352
(3S,3aS,8S,8aS)-8-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-3-methyl-2,3,3a,4,6,7,8,8a-octahydro-1H-azulen-5-one
CID 10946914
1-[(1S,3aS,4R,8aS)-7-oxo-4-tri(propan-2-yl)silyloxy-2,3,3a,4,5,6,8,8a-octahydro-1H-azulen-1-yl]ethyl nitrate
CID 12155940
(3S,3aS,8R,8aS)-3-(1-hydroperoxyethyl)-8-tri(propan-2-yl)silyloxy-2,3,3a,4,6,7,8,8a-octahydro-1H-azulen-5-one
CID 12155941
(3S,3aR,8R,8aS)-3-acetyl-8-tri(propan-2-yl)silyloxy-2,3,3a,4,6,7,8,8a-octahydro-1H-azulen-5-one
CID 12155942
(3S,3aS,8S,8aR)-8-[tert-butyl(dimethyl)silyl]oxy-3,8-dimethyl-1,2,3,3a,5,6,7,8a-octahydroazulen-4-one
CID 101543620

Frequently Asked Questions

What is the IUPAC name of (3S,3aS,8R,8aS)-3-(1-hydroxyethyl)-8-tri(propan-2-yl)silyloxy-2,3,3a,4,6,7,8,8a-octahydro-1H-azulen-5-one?
The IUPAC name of (3S,3aS,8R,8aS)-3-(1-hydroxyethyl)-8-tri(propan-2-yl)silyloxy-2,3,3a,4,6,7,8,8a-octahydro-1H-azulen-5-one (CID 11451491) is (3S,3aS,8R,8aS)-3-(1-hydroxyethyl)-8-tri(propan-2-yl)silyloxy-2,3,3a,4,6,7,8,8a-octahydro-1H-azulen-5-one.
What is the SMILES notation for (3S,3aS,8R,8aS)-3-(1-hydroxyethyl)-8-tri(propan-2-yl)silyloxy-2,3,3a,4,6,7,8,8a-octahydro-1H-azulen-5-one?
The canonical SMILES for (3S,3aS,8R,8aS)-3-(1-hydroxyethyl)-8-tri(propan-2-yl)silyloxy-2,3,3a,4,6,7,8,8a-octahydro-1H-azulen-5-one is CC(O)[C@H]1CC[C@H]2[C@H]1CC(=O)CC[C@H]2O[Si](C(C)C)(C(C)C)C(C)C.
What is the InChIKey of (3S,3aS,8R,8aS)-3-(1-hydroxyethyl)-8-tri(propan-2-yl)silyloxy-2,3,3a,4,6,7,8,8a-octahydro-1H-azulen-5-one?
The InChIKey is ZZTXBEXIELBGDP-NDSPWTRSSA-N. The full InChI is InChI=1S/C21H40O3Si/c1-13(2)25(14(3)4,15(5)6)24-21-11-8-17(23)12-20-18(16(7)22)9-10-19(20)21/h13-16,18-22H,8-12H2,1-7H3/t16?,18-,19+,20+,21-/m1/s1.
What are the key properties of (3S,3aS,8R,8aS)-3-(1-hydroxyethyl)-8-tri(propan-2-yl)silyloxy-2,3,3a,4,6,7,8,8a-octahydro-1H-azulen-5-one?
(3S,3aS,8R,8aS)-3-(1-hydroxyethyl)-8-tri(propan-2-yl)silyloxy-2,3,3a,4,6,7,8,8a-octahydro-1H-azulen-5-one has a molecular weight of 368.63 g/mol, XLogP of 5.32, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aS,8R,8aS)-3-(1-hydroxyethyl)-8-tri(propan-2-yl)silyloxy-2,3,3a,4,6,7,8,8a-octahydro-1H-azulen-5-one is sourced from PubChem (CID 11451491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).