(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

C22H40O4Si — CID 11112071

IUPAC(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
SMILESC[C@H]1CC(=O)[C@@H]2[C@H](C[C@@H]1O[Si](C)(C)C(C)(C)C)C[C@H](C=O)[C@H]2OC(C)(C)C
InChIInChI=1S/C22H40O4Si/c1-14-10-17(24)19-15(11-16(13-23)20(19)25-21(2,3)4)12-18(14)26-27(8,9)22(5,6)7/h13-16,18-20H,10-12H2,1-9H3/t14-,15-,16+,18-,19-,20+/m0/s1
InChIKeyMQZWMTWDRAGCJF-JFVPRCSHSA-N
MW396.64 g/mol
LogP5.01
Rot. Bonds4

About (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

(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 (PubChem CID 11112071) has the molecular formula C22H40O4Si and a molecular weight of 396.64 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID11112071
Molecular FormulaC22H40O4Si
Molecular Weight396.64 g/mol
Exact Mass396.27
IUPAC Name(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
SMILESC[C@H]1CC(=O)[C@@H]2[C@H](C[C@@H]1O[Si](C)(C)C(C)(C)C)C[C@H](C=O)[C@H]2OC(C)(C)C
InChIInChI=1S/C22H40O4Si/c1-14-10-17(24)19-15(11-16(13-23)20(19)25-21(2,3)4)12-18(14)26-27(8,9)22(5,6)7/h13-16,18-20H,10-12H2,1-9H3/t14-,15-,16+,18-,19-,20+/m0/s1
InChIKeyMQZWMTWDRAGCJF-JFVPRCSHSA-N
XLogP5.01
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.64
LogP ≤ 55.01
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 (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 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
(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
ethyl (2R,3R,3aS,8S,8aS)-2-[tert-butyl(dimethyl)silyl]oxy-3,8-dimethyl-4-oxo-2,3,3a,5,6,7,8,8a-octahydro-1H-azulene-5-carboxylate
CID 9999983
ethyl (2S,3R,3aS,8S,8aS)-2-[tert-butyl(dimethyl)silyl]oxy-3,8-dimethyl-4-oxo-2,3,3a,5,6,7,8,8a-octahydro-1H-azulene-5-carboxylate
CID 10022809
ethyl 3-butoxy-8a-trimethylsilyloxy-2,3,3a,4,5,6,7,8-octahydro-1H-azulene-1-carboxylate
CID 15678447

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 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](C=O)[C@H]2OC(C)(C)C.
What is the InChIKey of (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?
The InChIKey is MQZWMTWDRAGCJF-JFVPRCSHSA-N. The full InChI is InChI=1S/C22H40O4Si/c1-14-10-17(24)19-15(11-16(13-23)20(19)25-21(2,3)4)12-18(14)26-27(8,9)22(5,6)7/h13-16,18-20H,10-12H2,1-9H3/t14-,15-,16+,18-,19-,20+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 396.64 g/mol, XLogP of 5.01, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 11112071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).