(5R,7S)-5-[tert-butyl(dimethyl)silyl]oxy-7-(1-hydroxyethyl)-5,6,7,8-tetrahydronaphthalene-1,4-dione

C18H28O4Si — CID 23260559

IUPAC(5R,7S)-5-[tert-butyl(dimethyl)silyl]oxy-7-(1-hydroxyethyl)-5,6,7,8-tetrahydronaphthalene-1,4-dione
SMILESCC(O)[C@H]1CC2=C(C(=O)C=CC2=O)[C@H](O[Si](C)(C)C(C)(C)C)C1
InChIInChI=1S/C18H28O4Si/c1-11(19)12-9-13-14(20)7-8-15(21)17(13)16(10-12)22-23(5,6)18(2,3)4/h7-8,11-12,16,19H,9-10H2,1-6H3/t11?,12-,16+/m0/s1
InChIKeyUDCPBKQODHZSDS-OZGRPGILSA-N
MW336.50 g/mol
LogP3.17
Rot. Bonds3

About (5R,7S)-5-[tert-butyl(dimethyl)silyl]oxy-7-(1-hydroxyethyl)-5,6,7,8-tetrahydronaphthalene-1,4-dione

(5R,7S)-5-[tert-butyl(dimethyl)silyl]oxy-7-(1-hydroxyethyl)-5,6,7,8-tetrahydronaphthalene-1,4-dione (PubChem CID 23260559) has the molecular formula C18H28O4Si and a molecular weight of 336.50 g/mol. Its IUPAC name is (5R,7S)-5-[tert-butyl(dimethyl)silyl]oxy-7-(1-hydroxyethyl)-5,6,7,8-tetrahydronaphthalene-1,4-dione.

Molecular Properties

Compound Name(5R,7S)-5-[tert-butyl(dimethyl)silyl]oxy-7-(1-hydroxyethyl)-5,6,7,8-tetrahydronaphthalene-1,4-dione
PubChem CID23260559
Molecular FormulaC18H28O4Si
Molecular Weight336.50 g/mol
Exact Mass336.18
IUPAC Name(5R,7S)-5-[tert-butyl(dimethyl)silyl]oxy-7-(1-hydroxyethyl)-5,6,7,8-tetrahydronaphthalene-1,4-dione
SMILESCC(O)[C@H]1CC2=C(C(=O)C=CC2=O)[C@H](O[Si](C)(C)C(C)(C)C)C1
InChIInChI=1S/C18H28O4Si/c1-11(19)12-9-13-14(20)7-8-15(21)17(13)16(10-12)22-23(5,6)18(2,3)4/h7-8,11-12,16,19H,9-10H2,1-6H3/t11?,12-,16+/m0/s1
InChIKeyUDCPBKQODHZSDS-OZGRPGILSA-N
XLogP3.17
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.50
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5R,7S)-5-[tert-butyl(dimethyl)silyl]oxy-7-(1-hydroxyethyl)-5,6,7,8-tetrahydronaphthalene-1,4-dione?
The IUPAC name of (5R,7S)-5-[tert-butyl(dimethyl)silyl]oxy-7-(1-hydroxyethyl)-5,6,7,8-tetrahydronaphthalene-1,4-dione (CID 23260559) is (5R,7S)-5-[tert-butyl(dimethyl)silyl]oxy-7-(1-hydroxyethyl)-5,6,7,8-tetrahydronaphthalene-1,4-dione.
What is the SMILES notation for (5R,7S)-5-[tert-butyl(dimethyl)silyl]oxy-7-(1-hydroxyethyl)-5,6,7,8-tetrahydronaphthalene-1,4-dione?
The canonical SMILES for (5R,7S)-5-[tert-butyl(dimethyl)silyl]oxy-7-(1-hydroxyethyl)-5,6,7,8-tetrahydronaphthalene-1,4-dione is CC(O)[C@H]1CC2=C(C(=O)C=CC2=O)[C@H](O[Si](C)(C)C(C)(C)C)C1.
What is the InChIKey of (5R,7S)-5-[tert-butyl(dimethyl)silyl]oxy-7-(1-hydroxyethyl)-5,6,7,8-tetrahydronaphthalene-1,4-dione?
The InChIKey is UDCPBKQODHZSDS-OZGRPGILSA-N. The full InChI is InChI=1S/C18H28O4Si/c1-11(19)12-9-13-14(20)7-8-15(21)17(13)16(10-12)22-23(5,6)18(2,3)4/h7-8,11-12,16,19H,9-10H2,1-6H3/t11?,12-,16+/m0/s1.
What are the key properties of (5R,7S)-5-[tert-butyl(dimethyl)silyl]oxy-7-(1-hydroxyethyl)-5,6,7,8-tetrahydronaphthalene-1,4-dione?
(5R,7S)-5-[tert-butyl(dimethyl)silyl]oxy-7-(1-hydroxyethyl)-5,6,7,8-tetrahydronaphthalene-1,4-dione has a molecular weight of 336.50 g/mol, XLogP of 3.17, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,7S)-5-[tert-butyl(dimethyl)silyl]oxy-7-(1-hydroxyethyl)-5,6,7,8-tetrahydronaphthalene-1,4-dione is sourced from PubChem (CID 23260559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).