(4'R,4'aR,8'aS)-3',4',8'a-trimethyl-4'-[2-tri(propan-2-yl)silyloxyethyl]spiro[1,3-dioxolane-2,8'-4a,5,6,7-tetrahydronaphthalene]-1'-one

C26H46O4Si — CID 10884868

IUPAC(4'R,4'aR,8'aS)-3',4',8'a-trimethyl-4'-[2-tri(propan-2-yl)silyloxyethyl]spiro[1,3-dioxolane-2,8'-4a,5,6,7-tetrahydronaphthalene]-1'-one
SMILESCC1=CC(=O)[C@]2(C)[C@H](CCCC23OCCO3)[C@@]1(C)CCO[Si](C(C)C)(C(C)C)C(C)C
InChIInChI=1S/C26H46O4Si/c1-18(2)31(19(3)4,20(5)6)30-14-13-24(8)21(7)17-23(27)25(9)22(24)11-10-12-26(25)28-15-16-29-26/h17-20,22H,10-16H2,1-9H3/t22-,24+,25+/m1/s1
InChIKeyQDZLKAZGSRGNNS-VJTSUQJLSA-N
MW450.74 g/mol
LogP6.65
Rot. Bonds7

About (4'R,4'aR,8'aS)-3',4',8'a-trimethyl-4'-[2-tri(propan-2-yl)silyloxyethyl]spiro[1,3-dioxolane-2,8'-4a,5,6,7-tetrahydronaphthalene]-1'-one

(4'R,4'aR,8'aS)-3',4',8'a-trimethyl-4'-[2-tri(propan-2-yl)silyloxyethyl]spiro[1,3-dioxolane-2,8'-4a,5,6,7-tetrahydronaphthalene]-1'-one (PubChem CID 10884868) has the molecular formula C26H46O4Si and a molecular weight of 450.74 g/mol. Its IUPAC name is (4'R,4'aR,8'aS)-3',4',8'a-trimethyl-4'-[2-tri(propan-2-yl)silyloxyethyl]spiro[1,3-dioxolane-2,8'-4a,5,6,7-tetrahydronaphthalene]-1'-one.

Molecular Properties

Compound Name(4'R,4'aR,8'aS)-3',4',8'a-trimethyl-4'-[2-tri(propan-2-yl)silyloxyethyl]spiro[1,3-dioxolane-2,8'-4a,5,6,7-tetrahydronaphthalene]-1'-one
PubChem CID10884868
Molecular FormulaC26H46O4Si
Molecular Weight450.74 g/mol
Exact Mass450.32
IUPAC Name(4'R,4'aR,8'aS)-3',4',8'a-trimethyl-4'-[2-tri(propan-2-yl)silyloxyethyl]spiro[1,3-dioxolane-2,8'-4a,5,6,7-tetrahydronaphthalene]-1'-one
SMILESCC1=CC(=O)[C@]2(C)[C@H](CCCC23OCCO3)[C@@]1(C)CCO[Si](C(C)C)(C(C)C)C(C)C
InChIInChI=1S/C26H46O4Si/c1-18(2)31(19(3)4,20(5)6)30-14-13-24(8)21(7)17-23(27)25(9)22(24)11-10-12-26(25)28-15-16-29-26/h17-20,22H,10-16H2,1-9H3/t22-,24+,25+/m1/s1
InChIKeyQDZLKAZGSRGNNS-VJTSUQJLSA-N
XLogP6.65
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.74
LogP ≤ 56.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (4'R,4'aR,8'aS)-3',4',8'a-trimethyl-4'-[2-tri(propan-2-yl)silyloxyethyl]spiro[1,3-dioxolane-2,8'-4a,5,6,7-tetrahydronaphthalene]-1'-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4'R,4'aR,8'aS)-3',4',8'a-trimethyl-4'-[2-tri(propan-2-yl)silyloxyethyl]spiro[1,3-dioxolane-2,8'-4a,5,6,7-tetrahydronaphthalene]-1'-one?
The IUPAC name of (4'R,4'aR,8'aS)-3',4',8'a-trimethyl-4'-[2-tri(propan-2-yl)silyloxyethyl]spiro[1,3-dioxolane-2,8'-4a,5,6,7-tetrahydronaphthalene]-1'-one (CID 10884868) is (4'R,4'aR,8'aS)-3',4',8'a-trimethyl-4'-[2-tri(propan-2-yl)silyloxyethyl]spiro[1,3-dioxolane-2,8'-4a,5,6,7-tetrahydronaphthalene]-1'-one.
What is the SMILES notation for (4'R,4'aR,8'aS)-3',4',8'a-trimethyl-4'-[2-tri(propan-2-yl)silyloxyethyl]spiro[1,3-dioxolane-2,8'-4a,5,6,7-tetrahydronaphthalene]-1'-one?
The canonical SMILES for (4'R,4'aR,8'aS)-3',4',8'a-trimethyl-4'-[2-tri(propan-2-yl)silyloxyethyl]spiro[1,3-dioxolane-2,8'-4a,5,6,7-tetrahydronaphthalene]-1'-one is CC1=CC(=O)[C@]2(C)[C@H](CCCC23OCCO3)[C@@]1(C)CCO[Si](C(C)C)(C(C)C)C(C)C.
What is the InChIKey of (4'R,4'aR,8'aS)-3',4',8'a-trimethyl-4'-[2-tri(propan-2-yl)silyloxyethyl]spiro[1,3-dioxolane-2,8'-4a,5,6,7-tetrahydronaphthalene]-1'-one?
The InChIKey is QDZLKAZGSRGNNS-VJTSUQJLSA-N. The full InChI is InChI=1S/C26H46O4Si/c1-18(2)31(19(3)4,20(5)6)30-14-13-24(8)21(7)17-23(27)25(9)22(24)11-10-12-26(25)28-15-16-29-26/h17-20,22H,10-16H2,1-9H3/t22-,24+,25+/m1/s1.
What are the key properties of (4'R,4'aR,8'aS)-3',4',8'a-trimethyl-4'-[2-tri(propan-2-yl)silyloxyethyl]spiro[1,3-dioxolane-2,8'-4a,5,6,7-tetrahydronaphthalene]-1'-one?
(4'R,4'aR,8'aS)-3',4',8'a-trimethyl-4'-[2-tri(propan-2-yl)silyloxyethyl]spiro[1,3-dioxolane-2,8'-4a,5,6,7-tetrahydronaphthalene]-1'-one has a molecular weight of 450.74 g/mol, XLogP of 6.65, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4'R,4'aR,8'aS)-3',4',8'a-trimethyl-4'-[2-tri(propan-2-yl)silyloxyethyl]spiro[1,3-dioxolane-2,8'-4a,5,6,7-tetrahydronaphthalene]-1'-one is sourced from PubChem (CID 10884868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).