(4aS,5R,6R,8aS)-5,6,8a-trimethyl-5-[2-tri(propan-2-yl)silyloxyethyl]-3,4,4a,6,7,8-hexahydronaphthalene-1-carbaldehyde

C25H46O2Si — CID 10525423

IUPAC(4aS,5R,6R,8aS)-5,6,8a-trimethyl-5-[2-tri(propan-2-yl)silyloxyethyl]-3,4,4a,6,7,8-hexahydronaphthalene-1-carbaldehyde
SMILESCC(C)[Si](OCC[C@]1(C)[C@H](C)CC[C@]2(C)C(C=O)=CCC[C@@H]12)(C(C)C)C(C)C
InChIInChI=1S/C25H46O2Si/c1-18(2)28(19(3)4,20(5)6)27-16-15-24(8)21(7)13-14-25(9)22(17-26)11-10-12-23(24)25/h11,17-21,23H,10,12-16H2,1-9H3/t21-,23+,24-,25-/m1/s1
InChIKeyZEARCIUSCXDOPL-RVFVQDDPSA-N
MW406.73 g/mol
LogP7.55
Rot. Bonds8

About (4aS,5R,6R,8aS)-5,6,8a-trimethyl-5-[2-tri(propan-2-yl)silyloxyethyl]-3,4,4a,6,7,8-hexahydronaphthalene-1-carbaldehyde

(4aS,5R,6R,8aS)-5,6,8a-trimethyl-5-[2-tri(propan-2-yl)silyloxyethyl]-3,4,4a,6,7,8-hexahydronaphthalene-1-carbaldehyde (PubChem CID 10525423) has the molecular formula C25H46O2Si and a molecular weight of 406.73 g/mol. Its IUPAC name is (4aS,5R,6R,8aS)-5,6,8a-trimethyl-5-[2-tri(propan-2-yl)silyloxyethyl]-3,4,4a,6,7,8-hexahydronaphthalene-1-carbaldehyde.

Molecular Properties

Compound Name(4aS,5R,6R,8aS)-5,6,8a-trimethyl-5-[2-tri(propan-2-yl)silyloxyethyl]-3,4,4a,6,7,8-hexahydronaphthalene-1-carbaldehyde
PubChem CID10525423
Molecular FormulaC25H46O2Si
Molecular Weight406.73 g/mol
Exact Mass406.33
IUPAC Name(4aS,5R,6R,8aS)-5,6,8a-trimethyl-5-[2-tri(propan-2-yl)silyloxyethyl]-3,4,4a,6,7,8-hexahydronaphthalene-1-carbaldehyde
SMILESCC(C)[Si](OCC[C@]1(C)[C@H](C)CC[C@]2(C)C(C=O)=CCC[C@@H]12)(C(C)C)C(C)C
InChIInChI=1S/C25H46O2Si/c1-18(2)28(19(3)4,20(5)6)27-16-15-24(8)21(7)13-14-25(9)22(17-26)11-10-12-23(24)25/h11,17-21,23H,10,12-16H2,1-9H3/t21-,23+,24-,25-/m1/s1
InChIKeyZEARCIUSCXDOPL-RVFVQDDPSA-N
XLogP7.55
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.73
LogP ≤ 57.55
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'}

Analyze (4aS,5R,6R,8aS)-5,6,8a-trimethyl-5-[2-tri(propan-2-yl)silyloxyethyl]-3,4,4a,6,7,8-hexahydronaphthalene-1-carbaldehyde with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aS,5R,6R,8aS)-5,6,8a-trimethyl-5-[2-tri(propan-2-yl)silyloxyethyl]-3,4,4a,6,7,8-hexahydronaphthalene-1-carbaldehyde?
The IUPAC name of (4aS,5R,6R,8aS)-5,6,8a-trimethyl-5-[2-tri(propan-2-yl)silyloxyethyl]-3,4,4a,6,7,8-hexahydronaphthalene-1-carbaldehyde (CID 10525423) is (4aS,5R,6R,8aS)-5,6,8a-trimethyl-5-[2-tri(propan-2-yl)silyloxyethyl]-3,4,4a,6,7,8-hexahydronaphthalene-1-carbaldehyde.
What is the SMILES notation for (4aS,5R,6R,8aS)-5,6,8a-trimethyl-5-[2-tri(propan-2-yl)silyloxyethyl]-3,4,4a,6,7,8-hexahydronaphthalene-1-carbaldehyde?
The canonical SMILES for (4aS,5R,6R,8aS)-5,6,8a-trimethyl-5-[2-tri(propan-2-yl)silyloxyethyl]-3,4,4a,6,7,8-hexahydronaphthalene-1-carbaldehyde is CC(C)[Si](OCC[C@]1(C)[C@H](C)CC[C@]2(C)C(C=O)=CCC[C@@H]12)(C(C)C)C(C)C.
What is the InChIKey of (4aS,5R,6R,8aS)-5,6,8a-trimethyl-5-[2-tri(propan-2-yl)silyloxyethyl]-3,4,4a,6,7,8-hexahydronaphthalene-1-carbaldehyde?
The InChIKey is ZEARCIUSCXDOPL-RVFVQDDPSA-N. The full InChI is InChI=1S/C25H46O2Si/c1-18(2)28(19(3)4,20(5)6)27-16-15-24(8)21(7)13-14-25(9)22(17-26)11-10-12-23(24)25/h11,17-21,23H,10,12-16H2,1-9H3/t21-,23+,24-,25-/m1/s1.
What are the key properties of (4aS,5R,6R,8aS)-5,6,8a-trimethyl-5-[2-tri(propan-2-yl)silyloxyethyl]-3,4,4a,6,7,8-hexahydronaphthalene-1-carbaldehyde?
(4aS,5R,6R,8aS)-5,6,8a-trimethyl-5-[2-tri(propan-2-yl)silyloxyethyl]-3,4,4a,6,7,8-hexahydronaphthalene-1-carbaldehyde has a molecular weight of 406.73 g/mol, XLogP of 7.55, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,5R,6R,8aS)-5,6,8a-trimethyl-5-[2-tri(propan-2-yl)silyloxyethyl]-3,4,4a,6,7,8-hexahydronaphthalene-1-carbaldehyde is sourced from PubChem (CID 10525423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).