(4aS,10S)-10-[tert-butyl(dimethyl)silyl]oxy-8-methoxy-3,4,4a,10-tetrahydro-2H-anthracen-1-one

C21H30O3Si — CID 101011976

IUPAC(4aS,10S)-10-[tert-butyl(dimethyl)silyl]oxy-8-methoxy-3,4,4a,10-tetrahydro-2H-anthracen-1-one
SMILESCOc1cccc2c1C=C1C(=O)CCC[C@@H]1[C@@H]2O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C21H30O3Si/c1-21(2,3)25(5,6)24-20-14-9-7-11-18(22)16(14)13-17-15(20)10-8-12-19(17)23-4/h8,10,12-14,20H,7,9,11H2,1-6H3/t14-,20-/m0/s1
InChIKeyCIQXFZOSHMQXCU-XOBRGWDASA-N
MW358.55 g/mol
LogP5.52
Rot. Bonds3

About (4aS,10S)-10-[tert-butyl(dimethyl)silyl]oxy-8-methoxy-3,4,4a,10-tetrahydro-2H-anthracen-1-one

(4aS,10S)-10-[tert-butyl(dimethyl)silyl]oxy-8-methoxy-3,4,4a,10-tetrahydro-2H-anthracen-1-one (PubChem CID 101011976) has the molecular formula C21H30O3Si and a molecular weight of 358.55 g/mol. Its IUPAC name is (4aS,10S)-10-[tert-butyl(dimethyl)silyl]oxy-8-methoxy-3,4,4a,10-tetrahydro-2H-anthracen-1-one.

Molecular Properties

Compound Name(4aS,10S)-10-[tert-butyl(dimethyl)silyl]oxy-8-methoxy-3,4,4a,10-tetrahydro-2H-anthracen-1-one
PubChem CID101011976
Molecular FormulaC21H30O3Si
Molecular Weight358.55 g/mol
Exact Mass358.20
IUPAC Name(4aS,10S)-10-[tert-butyl(dimethyl)silyl]oxy-8-methoxy-3,4,4a,10-tetrahydro-2H-anthracen-1-one
SMILESCOc1cccc2c1C=C1C(=O)CCC[C@@H]1[C@@H]2O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C21H30O3Si/c1-21(2,3)25(5,6)24-20-14-9-7-11-18(22)16(14)13-17-15(20)10-8-12-19(17)23-4/h8,10,12-14,20H,7,9,11H2,1-6H3/t14-,20-/m0/s1
InChIKeyCIQXFZOSHMQXCU-XOBRGWDASA-N
XLogP5.52
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.55
LogP ≤ 55.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4aS,10S)-10-[tert-butyl(dimethyl)silyl]oxy-8-methoxy-3,4,4a,10-tetrahydro-2H-anthracen-1-one?
The IUPAC name of (4aS,10S)-10-[tert-butyl(dimethyl)silyl]oxy-8-methoxy-3,4,4a,10-tetrahydro-2H-anthracen-1-one (CID 101011976) is (4aS,10S)-10-[tert-butyl(dimethyl)silyl]oxy-8-methoxy-3,4,4a,10-tetrahydro-2H-anthracen-1-one.
What is the SMILES notation for (4aS,10S)-10-[tert-butyl(dimethyl)silyl]oxy-8-methoxy-3,4,4a,10-tetrahydro-2H-anthracen-1-one?
The canonical SMILES for (4aS,10S)-10-[tert-butyl(dimethyl)silyl]oxy-8-methoxy-3,4,4a,10-tetrahydro-2H-anthracen-1-one is COc1cccc2c1C=C1C(=O)CCC[C@@H]1[C@@H]2O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (4aS,10S)-10-[tert-butyl(dimethyl)silyl]oxy-8-methoxy-3,4,4a,10-tetrahydro-2H-anthracen-1-one?
The InChIKey is CIQXFZOSHMQXCU-XOBRGWDASA-N. The full InChI is InChI=1S/C21H30O3Si/c1-21(2,3)25(5,6)24-20-14-9-7-11-18(22)16(14)13-17-15(20)10-8-12-19(17)23-4/h8,10,12-14,20H,7,9,11H2,1-6H3/t14-,20-/m0/s1.
What are the key properties of (4aS,10S)-10-[tert-butyl(dimethyl)silyl]oxy-8-methoxy-3,4,4a,10-tetrahydro-2H-anthracen-1-one?
(4aS,10S)-10-[tert-butyl(dimethyl)silyl]oxy-8-methoxy-3,4,4a,10-tetrahydro-2H-anthracen-1-one has a molecular weight of 358.55 g/mol, XLogP of 5.52, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,10S)-10-[tert-butyl(dimethyl)silyl]oxy-8-methoxy-3,4,4a,10-tetrahydro-2H-anthracen-1-one is sourced from PubChem (CID 101011976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).