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

C25H46O2Si — CID 12069143

IUPAC(3R,4R,4aS,8aS)-3,4,8a-trimethyl-8-methylidene-4-[2-tri(propan-2-yl)silyloxyethyl]-2,3,4a,5,6,7-hexahydronaphthalen-1-one
SMILESC=C1CCC[C@@H]2[C@]1(C)C(=O)C[C@@H](C)[C@@]2(C)CCO[Si](C(C)C)(C(C)C)C(C)C
InChIInChI=1S/C25H46O2Si/c1-17(2)28(18(3)4,19(5)6)27-15-14-24(9)21(8)16-23(26)25(10)20(7)12-11-13-22(24)25/h17-19,21-22H,7,11-16H2,1-6,8-10H3/t21-,22+,24-,25-/m1/s1
InChIKeyXKFNFXLOGCTXMF-PEISPCAHSA-N
MW406.73 g/mol
LogP7.55
Rot. Bonds7

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

(3R,4R,4aS,8aS)-3,4,8a-trimethyl-8-methylidene-4-[2-tri(propan-2-yl)silyloxyethyl]-2,3,4a,5,6,7-hexahydronaphthalen-1-one (PubChem CID 12069143) has the molecular formula C25H46O2Si and a molecular weight of 406.73 g/mol. Its IUPAC name is (3R,4R,4aS,8aS)-3,4,8a-trimethyl-8-methylidene-4-[2-tri(propan-2-yl)silyloxyethyl]-2,3,4a,5,6,7-hexahydronaphthalen-1-one.

Molecular Properties

Compound Name(3R,4R,4aS,8aS)-3,4,8a-trimethyl-8-methylidene-4-[2-tri(propan-2-yl)silyloxyethyl]-2,3,4a,5,6,7-hexahydronaphthalen-1-one
PubChem CID12069143
Molecular FormulaC25H46O2Si
Molecular Weight406.73 g/mol
Exact Mass406.33
IUPAC Name(3R,4R,4aS,8aS)-3,4,8a-trimethyl-8-methylidene-4-[2-tri(propan-2-yl)silyloxyethyl]-2,3,4a,5,6,7-hexahydronaphthalen-1-one
SMILESC=C1CCC[C@@H]2[C@]1(C)C(=O)C[C@@H](C)[C@@]2(C)CCO[Si](C(C)C)(C(C)C)C(C)C
InChIInChI=1S/C25H46O2Si/c1-17(2)28(18(3)4,19(5)6)27-15-14-24(9)21(8)16-23(26)25(10)20(7)12-11-13-22(24)25/h17-19,21-22H,7,11-16H2,1-6,8-10H3/t21-,22+,24-,25-/m1/s1
InChIKeyXKFNFXLOGCTXMF-PEISPCAHSA-N
XLogP7.55
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
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': '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 (3R,4R,4aS,8aS)-3,4,8a-trimethyl-8-methylidene-4-[2-tri(propan-2-yl)silyloxyethyl]-2,3,4a,5,6,7-hexahydronaphthalen-1-one?
The IUPAC name of (3R,4R,4aS,8aS)-3,4,8a-trimethyl-8-methylidene-4-[2-tri(propan-2-yl)silyloxyethyl]-2,3,4a,5,6,7-hexahydronaphthalen-1-one (CID 12069143) is (3R,4R,4aS,8aS)-3,4,8a-trimethyl-8-methylidene-4-[2-tri(propan-2-yl)silyloxyethyl]-2,3,4a,5,6,7-hexahydronaphthalen-1-one.
What is the SMILES notation for (3R,4R,4aS,8aS)-3,4,8a-trimethyl-8-methylidene-4-[2-tri(propan-2-yl)silyloxyethyl]-2,3,4a,5,6,7-hexahydronaphthalen-1-one?
The canonical SMILES for (3R,4R,4aS,8aS)-3,4,8a-trimethyl-8-methylidene-4-[2-tri(propan-2-yl)silyloxyethyl]-2,3,4a,5,6,7-hexahydronaphthalen-1-one is C=C1CCC[C@@H]2[C@]1(C)C(=O)C[C@@H](C)[C@@]2(C)CCO[Si](C(C)C)(C(C)C)C(C)C.
What is the InChIKey of (3R,4R,4aS,8aS)-3,4,8a-trimethyl-8-methylidene-4-[2-tri(propan-2-yl)silyloxyethyl]-2,3,4a,5,6,7-hexahydronaphthalen-1-one?
The InChIKey is XKFNFXLOGCTXMF-PEISPCAHSA-N. The full InChI is InChI=1S/C25H46O2Si/c1-17(2)28(18(3)4,19(5)6)27-15-14-24(9)21(8)16-23(26)25(10)20(7)12-11-13-22(24)25/h17-19,21-22H,7,11-16H2,1-6,8-10H3/t21-,22+,24-,25-/m1/s1.
What are the key properties of (3R,4R,4aS,8aS)-3,4,8a-trimethyl-8-methylidene-4-[2-tri(propan-2-yl)silyloxyethyl]-2,3,4a,5,6,7-hexahydronaphthalen-1-one?
(3R,4R,4aS,8aS)-3,4,8a-trimethyl-8-methylidene-4-[2-tri(propan-2-yl)silyloxyethyl]-2,3,4a,5,6,7-hexahydronaphthalen-1-one has a molecular weight of 406.73 g/mol, XLogP of 7.55, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R,4aS,8aS)-3,4,8a-trimethyl-8-methylidene-4-[2-tri(propan-2-yl)silyloxyethyl]-2,3,4a,5,6,7-hexahydronaphthalen-1-one is sourced from PubChem (CID 12069143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).