(1R,2S,4aR,8S,8aS)-2-methyl-8-tri(propan-2-yl)silyloxy-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carbaldehyde

C21H38O2Si — CID 10405647

IUPAC(1R,2S,4aR,8S,8aS)-2-methyl-8-tri(propan-2-yl)silyloxy-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carbaldehyde
SMILESCC(C)[Si](O[C@H]1CCC[C@@H]2C=C[C@H](C)[C@@H](C=O)[C@@H]12)(C(C)C)C(C)C
InChIInChI=1S/C21H38O2Si/c1-14(2)24(15(3)4,16(5)6)23-20-10-8-9-18-12-11-17(7)19(13-22)21(18)20/h11-21H,8-10H2,1-7H3/t17-,18+,19+,20-,21-/m0/s1
InChIKeyQMUCTJUYXBSPAP-ZPAWYTMASA-N
MW350.62 g/mol
LogP5.98
Rot. Bonds6

About (1R,2S,4aR,8S,8aS)-2-methyl-8-tri(propan-2-yl)silyloxy-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carbaldehyde

(1R,2S,4aR,8S,8aS)-2-methyl-8-tri(propan-2-yl)silyloxy-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carbaldehyde (PubChem CID 10405647) has the molecular formula C21H38O2Si and a molecular weight of 350.62 g/mol. Its IUPAC name is (1R,2S,4aR,8S,8aS)-2-methyl-8-tri(propan-2-yl)silyloxy-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carbaldehyde.

Molecular Properties

Compound Name(1R,2S,4aR,8S,8aS)-2-methyl-8-tri(propan-2-yl)silyloxy-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carbaldehyde
PubChem CID10405647
Molecular FormulaC21H38O2Si
Molecular Weight350.62 g/mol
Exact Mass350.26
IUPAC Name(1R,2S,4aR,8S,8aS)-2-methyl-8-tri(propan-2-yl)silyloxy-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carbaldehyde
SMILESCC(C)[Si](O[C@H]1CCC[C@@H]2C=C[C@H](C)[C@@H](C=O)[C@@H]12)(C(C)C)C(C)C
InChIInChI=1S/C21H38O2Si/c1-14(2)24(15(3)4,16(5)6)23-20-10-8-9-18-12-11-17(7)19(13-22)21(18)20/h11-21H,8-10H2,1-7H3/t17-,18+,19+,20-,21-/m0/s1
InChIKeyQMUCTJUYXBSPAP-ZPAWYTMASA-N
XLogP5.98
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.62
LogP ≤ 55.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,4aR,8S,8aS)-2-methyl-8-tri(propan-2-yl)silyloxy-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carbaldehyde?
The IUPAC name of (1R,2S,4aR,8S,8aS)-2-methyl-8-tri(propan-2-yl)silyloxy-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carbaldehyde (CID 10405647) is (1R,2S,4aR,8S,8aS)-2-methyl-8-tri(propan-2-yl)silyloxy-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carbaldehyde.
What is the SMILES notation for (1R,2S,4aR,8S,8aS)-2-methyl-8-tri(propan-2-yl)silyloxy-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carbaldehyde?
The canonical SMILES for (1R,2S,4aR,8S,8aS)-2-methyl-8-tri(propan-2-yl)silyloxy-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carbaldehyde is CC(C)[Si](O[C@H]1CCC[C@@H]2C=C[C@H](C)[C@@H](C=O)[C@@H]12)(C(C)C)C(C)C.
What is the InChIKey of (1R,2S,4aR,8S,8aS)-2-methyl-8-tri(propan-2-yl)silyloxy-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carbaldehyde?
The InChIKey is QMUCTJUYXBSPAP-ZPAWYTMASA-N. The full InChI is InChI=1S/C21H38O2Si/c1-14(2)24(15(3)4,16(5)6)23-20-10-8-9-18-12-11-17(7)19(13-22)21(18)20/h11-21H,8-10H2,1-7H3/t17-,18+,19+,20-,21-/m0/s1.
What are the key properties of (1R,2S,4aR,8S,8aS)-2-methyl-8-tri(propan-2-yl)silyloxy-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carbaldehyde?
(1R,2S,4aR,8S,8aS)-2-methyl-8-tri(propan-2-yl)silyloxy-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carbaldehyde has a molecular weight of 350.62 g/mol, XLogP of 5.98, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,4aR,8S,8aS)-2-methyl-8-tri(propan-2-yl)silyloxy-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carbaldehyde is sourced from PubChem (CID 10405647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).