(1S,3S,4S)-5-[tert-butyl(dimethyl)silyl]oxy-4-methoxy-3-naphthalen-1-yl-2-oxabicyclo[3.1.0]hexan-6-one

C22H28O4Si — CID 174032816

IUPAC(1S,3S,4S)-5-[tert-butyl(dimethyl)silyl]oxy-4-methoxy-3-naphthalen-1-yl-2-oxabicyclo[3.1.0]hexan-6-one
SMILESCO[C@H]1[C@H](c2cccc3ccccc23)OC2C(=O)C21O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C22H28O4Si/c1-21(2,3)27(5,6)26-22-18(23)20(22)25-17(19(22)24-4)16-13-9-11-14-10-7-8-12-15(14)16/h7-13,17,19-20H,1-6H3/t17-,19-,20?,22?/m0/s1
InChIKeyHYHJCODNUZTMGW-YZKIPRNKSA-N
MW384.55 g/mol
LogP4.64
Rot. Bonds4

About (1S,3S,4S)-5-[tert-butyl(dimethyl)silyl]oxy-4-methoxy-3-naphthalen-1-yl-2-oxabicyclo[3.1.0]hexan-6-one

(1S,3S,4S)-5-[tert-butyl(dimethyl)silyl]oxy-4-methoxy-3-naphthalen-1-yl-2-oxabicyclo[3.1.0]hexan-6-one (PubChem CID 174032816) has the molecular formula C22H28O4Si and a molecular weight of 384.55 g/mol. Its IUPAC name is (1S,3S,4S)-5-[tert-butyl(dimethyl)silyl]oxy-4-methoxy-3-naphthalen-1-yl-2-oxabicyclo[3.1.0]hexan-6-one.

Molecular Properties

Compound Name(1S,3S,4S)-5-[tert-butyl(dimethyl)silyl]oxy-4-methoxy-3-naphthalen-1-yl-2-oxabicyclo[3.1.0]hexan-6-one
PubChem CID174032816
Molecular FormulaC22H28O4Si
Molecular Weight384.55 g/mol
Exact Mass384.18
IUPAC Name(1S,3S,4S)-5-[tert-butyl(dimethyl)silyl]oxy-4-methoxy-3-naphthalen-1-yl-2-oxabicyclo[3.1.0]hexan-6-one
SMILESCO[C@H]1[C@H](c2cccc3ccccc23)OC2C(=O)C21O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C22H28O4Si/c1-21(2,3)27(5,6)26-22-18(23)20(22)25-17(19(22)24-4)16-13-9-11-14-10-7-8-12-15(14)16/h7-13,17,19-20H,1-6H3/t17-,19-,20?,22?/m0/s1
InChIKeyHYHJCODNUZTMGW-YZKIPRNKSA-N
XLogP4.64
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.55
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 (1S,3S,4S)-5-[tert-butyl(dimethyl)silyl]oxy-4-methoxy-3-naphthalen-1-yl-2-oxabicyclo[3.1.0]hexan-6-one?
The IUPAC name of (1S,3S,4S)-5-[tert-butyl(dimethyl)silyl]oxy-4-methoxy-3-naphthalen-1-yl-2-oxabicyclo[3.1.0]hexan-6-one (CID 174032816) is (1S,3S,4S)-5-[tert-butyl(dimethyl)silyl]oxy-4-methoxy-3-naphthalen-1-yl-2-oxabicyclo[3.1.0]hexan-6-one.
What is the SMILES notation for (1S,3S,4S)-5-[tert-butyl(dimethyl)silyl]oxy-4-methoxy-3-naphthalen-1-yl-2-oxabicyclo[3.1.0]hexan-6-one?
The canonical SMILES for (1S,3S,4S)-5-[tert-butyl(dimethyl)silyl]oxy-4-methoxy-3-naphthalen-1-yl-2-oxabicyclo[3.1.0]hexan-6-one is CO[C@H]1[C@H](c2cccc3ccccc23)OC2C(=O)C21O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (1S,3S,4S)-5-[tert-butyl(dimethyl)silyl]oxy-4-methoxy-3-naphthalen-1-yl-2-oxabicyclo[3.1.0]hexan-6-one?
The InChIKey is HYHJCODNUZTMGW-YZKIPRNKSA-N. The full InChI is InChI=1S/C22H28O4Si/c1-21(2,3)27(5,6)26-22-18(23)20(22)25-17(19(22)24-4)16-13-9-11-14-10-7-8-12-15(14)16/h7-13,17,19-20H,1-6H3/t17-,19-,20?,22?/m0/s1.
What are the key properties of (1S,3S,4S)-5-[tert-butyl(dimethyl)silyl]oxy-4-methoxy-3-naphthalen-1-yl-2-oxabicyclo[3.1.0]hexan-6-one?
(1S,3S,4S)-5-[tert-butyl(dimethyl)silyl]oxy-4-methoxy-3-naphthalen-1-yl-2-oxabicyclo[3.1.0]hexan-6-one has a molecular weight of 384.55 g/mol, XLogP of 4.64, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S,4S)-5-[tert-butyl(dimethyl)silyl]oxy-4-methoxy-3-naphthalen-1-yl-2-oxabicyclo[3.1.0]hexan-6-one is sourced from PubChem (CID 174032816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).