(2S,3R,3aR,6S,7S,8aS)-7-[tert-butyl(dimethyl)silyl]oxy-6,8a-dimethyl-3-[(2-methylpropan-2-yl)oxy]-4-oxo-1,2,3,3a,5,6,7,8-octahydroazulene-2-carbaldehyde

C23H42O4Si — CID 11047882

IUPAC(2S,3R,3aR,6S,7S,8aS)-7-[tert-butyl(dimethyl)silyl]oxy-6,8a-dimethyl-3-[(2-methylpropan-2-yl)oxy]-4-oxo-1,2,3,3a,5,6,7,8-octahydroazulene-2-carbaldehyde
SMILESC[C@H]1CC(=O)[C@H]2[C@H](OC(C)(C)C)[C@@H](C=O)C[C@@]2(C)C[C@@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C23H42O4Si/c1-15-11-17(25)19-20(26-21(2,3)4)16(14-24)12-23(19,8)13-18(15)27-28(9,10)22(5,6)7/h14-16,18-20H,11-13H2,1-10H3/t15-,16+,18-,19-,20+,23-/m0/s1
InChIKeyHVINDQGCIWJZQF-XQNGQRPBSA-N
MW410.67 g/mol
LogP5.40
Rot. Bonds4

About (2S,3R,3aR,6S,7S,8aS)-7-[tert-butyl(dimethyl)silyl]oxy-6,8a-dimethyl-3-[(2-methylpropan-2-yl)oxy]-4-oxo-1,2,3,3a,5,6,7,8-octahydroazulene-2-carbaldehyde

(2S,3R,3aR,6S,7S,8aS)-7-[tert-butyl(dimethyl)silyl]oxy-6,8a-dimethyl-3-[(2-methylpropan-2-yl)oxy]-4-oxo-1,2,3,3a,5,6,7,8-octahydroazulene-2-carbaldehyde (PubChem CID 11047882) has the molecular formula C23H42O4Si and a molecular weight of 410.67 g/mol. Its IUPAC name is (2S,3R,3aR,6S,7S,8aS)-7-[tert-butyl(dimethyl)silyl]oxy-6,8a-dimethyl-3-[(2-methylpropan-2-yl)oxy]-4-oxo-1,2,3,3a,5,6,7,8-octahydroazulene-2-carbaldehyde.

Molecular Properties

Compound Name(2S,3R,3aR,6S,7S,8aS)-7-[tert-butyl(dimethyl)silyl]oxy-6,8a-dimethyl-3-[(2-methylpropan-2-yl)oxy]-4-oxo-1,2,3,3a,5,6,7,8-octahydroazulene-2-carbaldehyde
PubChem CID11047882
Molecular FormulaC23H42O4Si
Molecular Weight410.67 g/mol
Exact Mass410.29
IUPAC Name(2S,3R,3aR,6S,7S,8aS)-7-[tert-butyl(dimethyl)silyl]oxy-6,8a-dimethyl-3-[(2-methylpropan-2-yl)oxy]-4-oxo-1,2,3,3a,5,6,7,8-octahydroazulene-2-carbaldehyde
SMILESC[C@H]1CC(=O)[C@H]2[C@H](OC(C)(C)C)[C@@H](C=O)C[C@@]2(C)C[C@@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C23H42O4Si/c1-15-11-17(25)19-20(26-21(2,3)4)16(14-24)12-23(19,8)13-18(15)27-28(9,10)22(5,6)7/h14-16,18-20H,11-13H2,1-10H3/t15-,16+,18-,19-,20+,23-/m0/s1
InChIKeyHVINDQGCIWJZQF-XQNGQRPBSA-N
XLogP5.40
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.67
LogP ≤ 55.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2S,3R,3aR,6S,7S,8aS)-7-[tert-butyl(dimethyl)silyl]oxy-6,8a-dimethyl-3-[(2-methylpropan-2-yl)oxy]-4-oxo-1,2,3,3a,5,6,7,8-octahydroazulene-2-carbaldehyde with MolForge

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Related Compounds

methyl (1S,2S,3aS,5S,6S,8aR)-5-[tert-butyl(dimethyl)silyl]oxy-6-methyl-1-[(2-methylpropan-2-yl)oxy]-8-oxo-2,3,3a,4,5,6,7,8a-octahydro-1H-azulene-2-carboxylate
CID 10938846
(1R,2S,3aS,5S,6S,8aR)-5-[tert-butyl(dimethyl)silyl]oxy-6-methyl-1-[(2-methylpropan-2-yl)oxy]-8-oxo-2,3,3a,4,5,6,7,8a-octahydro-1H-azulene-2-carbaldehyde
CID 11112071

Frequently Asked Questions

What is the IUPAC name of (2S,3R,3aR,6S,7S,8aS)-7-[tert-butyl(dimethyl)silyl]oxy-6,8a-dimethyl-3-[(2-methylpropan-2-yl)oxy]-4-oxo-1,2,3,3a,5,6,7,8-octahydroazulene-2-carbaldehyde?
The IUPAC name of (2S,3R,3aR,6S,7S,8aS)-7-[tert-butyl(dimethyl)silyl]oxy-6,8a-dimethyl-3-[(2-methylpropan-2-yl)oxy]-4-oxo-1,2,3,3a,5,6,7,8-octahydroazulene-2-carbaldehyde (CID 11047882) is (2S,3R,3aR,6S,7S,8aS)-7-[tert-butyl(dimethyl)silyl]oxy-6,8a-dimethyl-3-[(2-methylpropan-2-yl)oxy]-4-oxo-1,2,3,3a,5,6,7,8-octahydroazulene-2-carbaldehyde.
What is the SMILES notation for (2S,3R,3aR,6S,7S,8aS)-7-[tert-butyl(dimethyl)silyl]oxy-6,8a-dimethyl-3-[(2-methylpropan-2-yl)oxy]-4-oxo-1,2,3,3a,5,6,7,8-octahydroazulene-2-carbaldehyde?
The canonical SMILES for (2S,3R,3aR,6S,7S,8aS)-7-[tert-butyl(dimethyl)silyl]oxy-6,8a-dimethyl-3-[(2-methylpropan-2-yl)oxy]-4-oxo-1,2,3,3a,5,6,7,8-octahydroazulene-2-carbaldehyde is C[C@H]1CC(=O)[C@H]2[C@H](OC(C)(C)C)[C@@H](C=O)C[C@@]2(C)C[C@@H]1O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (2S,3R,3aR,6S,7S,8aS)-7-[tert-butyl(dimethyl)silyl]oxy-6,8a-dimethyl-3-[(2-methylpropan-2-yl)oxy]-4-oxo-1,2,3,3a,5,6,7,8-octahydroazulene-2-carbaldehyde?
The InChIKey is HVINDQGCIWJZQF-XQNGQRPBSA-N. The full InChI is InChI=1S/C23H42O4Si/c1-15-11-17(25)19-20(26-21(2,3)4)16(14-24)12-23(19,8)13-18(15)27-28(9,10)22(5,6)7/h14-16,18-20H,11-13H2,1-10H3/t15-,16+,18-,19-,20+,23-/m0/s1.
What are the key properties of (2S,3R,3aR,6S,7S,8aS)-7-[tert-butyl(dimethyl)silyl]oxy-6,8a-dimethyl-3-[(2-methylpropan-2-yl)oxy]-4-oxo-1,2,3,3a,5,6,7,8-octahydroazulene-2-carbaldehyde?
(2S,3R,3aR,6S,7S,8aS)-7-[tert-butyl(dimethyl)silyl]oxy-6,8a-dimethyl-3-[(2-methylpropan-2-yl)oxy]-4-oxo-1,2,3,3a,5,6,7,8-octahydroazulene-2-carbaldehyde has a molecular weight of 410.67 g/mol, XLogP of 5.40, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,3aR,6S,7S,8aS)-7-[tert-butyl(dimethyl)silyl]oxy-6,8a-dimethyl-3-[(2-methylpropan-2-yl)oxy]-4-oxo-1,2,3,3a,5,6,7,8-octahydroazulene-2-carbaldehyde is sourced from PubChem (CID 11047882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).