(4S,4aR,8aR)-4-tri(propan-2-yl)silyloxy-4,4a,5,8a-tetrahydronaphthalene-1,8-dione

C19H30O3Si — CID 11151792

IUPAC(4S,4aR,8aR)-4-tri(propan-2-yl)silyloxy-4,4a,5,8a-tetrahydronaphthalene-1,8-dione
SMILESCC(C)[Si](O[C@H]1C=CC(=O)[C@H]2C(=O)C=CC[C@H]21)(C(C)C)C(C)C
InChIInChI=1S/C19H30O3Si/c1-12(2)23(13(3)4,14(5)6)22-18-11-10-17(21)19-15(18)8-7-9-16(19)20/h7,9-15,18-19H,8H2,1-6H3/t15-,18-,19+/m0/s1
InChIKeyZXBVLZAWQAPSLN-ZYSHUDEJSA-N
MW334.53 g/mol
LogP4.45
Rot. Bonds5

About (4S,4aR,8aR)-4-tri(propan-2-yl)silyloxy-4,4a,5,8a-tetrahydronaphthalene-1,8-dione

(4S,4aR,8aR)-4-tri(propan-2-yl)silyloxy-4,4a,5,8a-tetrahydronaphthalene-1,8-dione (PubChem CID 11151792) has the molecular formula C19H30O3Si and a molecular weight of 334.53 g/mol. Its IUPAC name is (4S,4aR,8aR)-4-tri(propan-2-yl)silyloxy-4,4a,5,8a-tetrahydronaphthalene-1,8-dione.

Molecular Properties

Compound Name(4S,4aR,8aR)-4-tri(propan-2-yl)silyloxy-4,4a,5,8a-tetrahydronaphthalene-1,8-dione
PubChem CID11151792
Molecular FormulaC19H30O3Si
Molecular Weight334.53 g/mol
Exact Mass334.20
IUPAC Name(4S,4aR,8aR)-4-tri(propan-2-yl)silyloxy-4,4a,5,8a-tetrahydronaphthalene-1,8-dione
SMILESCC(C)[Si](O[C@H]1C=CC(=O)[C@H]2C(=O)C=CC[C@H]21)(C(C)C)C(C)C
InChIInChI=1S/C19H30O3Si/c1-12(2)23(13(3)4,14(5)6)22-18-11-10-17(21)19-15(18)8-7-9-16(19)20/h7,9-15,18-19H,8H2,1-6H3/t15-,18-,19+/m0/s1
InChIKeyZXBVLZAWQAPSLN-ZYSHUDEJSA-N
XLogP4.45
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.53
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4S,4aR,8aR)-4-tri(propan-2-yl)silyloxy-4,4a,5,8a-tetrahydronaphthalene-1,8-dione?
The IUPAC name of (4S,4aR,8aR)-4-tri(propan-2-yl)silyloxy-4,4a,5,8a-tetrahydronaphthalene-1,8-dione (CID 11151792) is (4S,4aR,8aR)-4-tri(propan-2-yl)silyloxy-4,4a,5,8a-tetrahydronaphthalene-1,8-dione.
What is the SMILES notation for (4S,4aR,8aR)-4-tri(propan-2-yl)silyloxy-4,4a,5,8a-tetrahydronaphthalene-1,8-dione?
The canonical SMILES for (4S,4aR,8aR)-4-tri(propan-2-yl)silyloxy-4,4a,5,8a-tetrahydronaphthalene-1,8-dione is CC(C)[Si](O[C@H]1C=CC(=O)[C@H]2C(=O)C=CC[C@H]21)(C(C)C)C(C)C.
What is the InChIKey of (4S,4aR,8aR)-4-tri(propan-2-yl)silyloxy-4,4a,5,8a-tetrahydronaphthalene-1,8-dione?
The InChIKey is ZXBVLZAWQAPSLN-ZYSHUDEJSA-N. The full InChI is InChI=1S/C19H30O3Si/c1-12(2)23(13(3)4,14(5)6)22-18-11-10-17(21)19-15(18)8-7-9-16(19)20/h7,9-15,18-19H,8H2,1-6H3/t15-,18-,19+/m0/s1.
What are the key properties of (4S,4aR,8aR)-4-tri(propan-2-yl)silyloxy-4,4a,5,8a-tetrahydronaphthalene-1,8-dione?
(4S,4aR,8aR)-4-tri(propan-2-yl)silyloxy-4,4a,5,8a-tetrahydronaphthalene-1,8-dione has a molecular weight of 334.53 g/mol, XLogP of 4.45, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,4aR,8aR)-4-tri(propan-2-yl)silyloxy-4,4a,5,8a-tetrahydronaphthalene-1,8-dione is sourced from PubChem (CID 11151792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).