(4aS,8aS)-7-tri(propan-2-yl)silyloxy-2,3,4,5,8,8a-hexahydro-1H-naphthalene-4a-carbaldehyde

C20H36O2Si — CID 101389611

IUPAC(4aS,8aS)-7-tri(propan-2-yl)silyloxy-2,3,4,5,8,8a-hexahydro-1H-naphthalene-4a-carbaldehyde
SMILESCC(C)[Si](OC1=CC[C@@]2(C=O)CCCC[C@H]2C1)(C(C)C)C(C)C
InChIInChI=1S/C20H36O2Si/c1-15(2)23(16(3)4,17(5)6)22-19-10-12-20(14-21)11-8-7-9-18(20)13-19/h10,14-18H,7-9,11-13H2,1-6H3/t18-,20+/m0/s1
InChIKeyAEPZQVXHAJFJFL-AZUAARDMSA-N
MW336.59 g/mol
LogP6.23
Rot. Bonds6

About (4aS,8aS)-7-tri(propan-2-yl)silyloxy-2,3,4,5,8,8a-hexahydro-1H-naphthalene-4a-carbaldehyde

(4aS,8aS)-7-tri(propan-2-yl)silyloxy-2,3,4,5,8,8a-hexahydro-1H-naphthalene-4a-carbaldehyde (PubChem CID 101389611) has the molecular formula C20H36O2Si and a molecular weight of 336.59 g/mol. Its IUPAC name is (4aS,8aS)-7-tri(propan-2-yl)silyloxy-2,3,4,5,8,8a-hexahydro-1H-naphthalene-4a-carbaldehyde.

Molecular Properties

Compound Name(4aS,8aS)-7-tri(propan-2-yl)silyloxy-2,3,4,5,8,8a-hexahydro-1H-naphthalene-4a-carbaldehyde
PubChem CID101389611
Molecular FormulaC20H36O2Si
Molecular Weight336.59 g/mol
Exact Mass336.25
IUPAC Name(4aS,8aS)-7-tri(propan-2-yl)silyloxy-2,3,4,5,8,8a-hexahydro-1H-naphthalene-4a-carbaldehyde
SMILESCC(C)[Si](OC1=CC[C@@]2(C=O)CCCC[C@H]2C1)(C(C)C)C(C)C
InChIInChI=1S/C20H36O2Si/c1-15(2)23(16(3)4,17(5)6)22-19-10-12-20(14-21)11-8-7-9-18(20)13-19/h10,14-18H,7-9,11-13H2,1-6H3/t18-,20+/m0/s1
InChIKeyAEPZQVXHAJFJFL-AZUAARDMSA-N
XLogP6.23
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.59
LogP ≤ 56.23
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'}

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Related Compounds

(1R,3E,7E,11R)-4,8-dimethyl-13-tri(propan-2-yl)silyloxybicyclo[9.4.0]pentadeca-3,7,12-triene-1-carbaldehyde
CID 11697685
4-[Tert-butyl(dimethyl)silyl]oxy-2-(2-oxopropyl)-1,2,3,5,6,7,8,8a-octahydronaphthalene-1-carbaldehyde
CID 14655767
2-[(1S,4aS,8aS)-1-[tert-butyl(dimethyl)silyl]oxy-8a-methyl-1,2,3,4,7,8-hexahydronaphthalen-4a-yl]acetaldehyde
CID 16723993
(3R,4aS,8aR)-6-[tert-butyl(dimethyl)silyl]oxy-3-methyl-3,4,4a,5,8,8a-hexahydro-2H-naphthalen-1-one
CID 44632082
(1R,3S,5S)-6-[tert-butyl(dimethyl)silyl]oxy-3-methylbicyclo[3.3.1]non-6-ene-3-carbaldehyde
CID 134858472
(3S,4aR,8aS)-6-[tert-butyl(dimethyl)silyl]oxy-7,8a-dimethyl-3-prop-1-en-2-yl-2,3,4,4a,5,8-hexahydronaphthalen-1-one
CID 134889297
(1R,2S,4aR,8aS)-1,2,5-trimethyl-4-oxo-4a-[tri(propan-2-yl)silyloxymethyl]-3,7,8,8a-tetrahydro-2H-naphthalene-1-carbaldehyde
CID 134960919
(1S,3E,7E,11R)-13-[tert-butyl(dimethyl)silyl]oxy-4,8-dimethylbicyclo[9.4.0]pentadeca-3,7,13-triene-1-carbaldehyde
CID 135086555
(1S,2S,4aR,5R,8aS)-5-[tert-butyl(dimethyl)silyl]oxy-2-methyl-8-methylidene-2,4a,5,6,7,8a-hexahydro-1H-naphthalene-1-carbaldehyde
CID 164674455
1-Formyl-8-(triisopropylsilyl)oxy-2-methyl-1beta,2alpha,(4A)alpha,5,6,7,8beta,(8A)beta-octahydronaphthalene
CID 10405647
(4S,4aR,8aS)-4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3,4a,8,8-tetramethyl-5,6,7,8a-tetrahydro-4H-naphthalen-1-one
CID 11824662
(3R)-3-[(3aR,4S,7aS)-7a-methyl-4-triethylsilyloxy-3,3a,4,5,6,7-hexahydroinden-1-yl]butanal
CID 10854397

Frequently Asked Questions

What is the IUPAC name of (4aS,8aS)-7-tri(propan-2-yl)silyloxy-2,3,4,5,8,8a-hexahydro-1H-naphthalene-4a-carbaldehyde?
The IUPAC name of (4aS,8aS)-7-tri(propan-2-yl)silyloxy-2,3,4,5,8,8a-hexahydro-1H-naphthalene-4a-carbaldehyde (CID 101389611) is (4aS,8aS)-7-tri(propan-2-yl)silyloxy-2,3,4,5,8,8a-hexahydro-1H-naphthalene-4a-carbaldehyde.
What is the SMILES notation for (4aS,8aS)-7-tri(propan-2-yl)silyloxy-2,3,4,5,8,8a-hexahydro-1H-naphthalene-4a-carbaldehyde?
The canonical SMILES for (4aS,8aS)-7-tri(propan-2-yl)silyloxy-2,3,4,5,8,8a-hexahydro-1H-naphthalene-4a-carbaldehyde is CC(C)[Si](OC1=CC[C@@]2(C=O)CCCC[C@H]2C1)(C(C)C)C(C)C.
What is the InChIKey of (4aS,8aS)-7-tri(propan-2-yl)silyloxy-2,3,4,5,8,8a-hexahydro-1H-naphthalene-4a-carbaldehyde?
The InChIKey is AEPZQVXHAJFJFL-AZUAARDMSA-N. The full InChI is InChI=1S/C20H36O2Si/c1-15(2)23(16(3)4,17(5)6)22-19-10-12-20(14-21)11-8-7-9-18(20)13-19/h10,14-18H,7-9,11-13H2,1-6H3/t18-,20+/m0/s1.
What are the key properties of (4aS,8aS)-7-tri(propan-2-yl)silyloxy-2,3,4,5,8,8a-hexahydro-1H-naphthalene-4a-carbaldehyde?
(4aS,8aS)-7-tri(propan-2-yl)silyloxy-2,3,4,5,8,8a-hexahydro-1H-naphthalene-4a-carbaldehyde has a molecular weight of 336.59 g/mol, XLogP of 6.23, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aS)-7-tri(propan-2-yl)silyloxy-2,3,4,5,8,8a-hexahydro-1H-naphthalene-4a-carbaldehyde is sourced from PubChem (CID 101389611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).