(1S,4R,5R)-4-[(1R,2R)-2-[(1R,2R,5S)-4-oxo-3-oxabicyclo[3.2.0]heptan-2-yl]-1,2-bis(trimethylsilyloxy)ethyl]-3-oxabicyclo[3.2.0]heptan-2-one

C20H34O6Si2 — CID 10862847

IUPAC(1S,4R,5R)-4-[(1R,2R)-2-[(1R,2R,5S)-4-oxo-3-oxabicyclo[3.2.0]heptan-2-yl]-1,2-bis(trimethylsilyloxy)ethyl]-3-oxabicyclo[3.2.0]heptan-2-one
SMILESC[Si](C)(C)O[C@@H]([C@H](O[Si](C)(C)C)[C@@H]1OC(=O)[C@H]2CC[C@@H]12)[C@@H]1OC(=O)[C@H]2CC[C@@H]12
InChIInChI=1S/C20H34O6Si2/c1-27(2,3)25-17(15-11-7-9-13(11)19(21)23-15)18(26-28(4,5)6)16-12-8-10-14(12)20(22)24-16/h11-18H,7-10H2,1-6H3/t11-,12-,13+,14+,15-,16-,17-,18-/m1/s1
InChIKeyHLFYBALGXKLZMQ-VMAIWCPRSA-N
MW426.66 g/mol
LogP3.33
Rot. Bonds7

About (1S,4R,5R)-4-[(1R,2R)-2-[(1R,2R,5S)-4-oxo-3-oxabicyclo[3.2.0]heptan-2-yl]-1,2-bis(trimethylsilyloxy)ethyl]-3-oxabicyclo[3.2.0]heptan-2-one

(1S,4R,5R)-4-[(1R,2R)-2-[(1R,2R,5S)-4-oxo-3-oxabicyclo[3.2.0]heptan-2-yl]-1,2-bis(trimethylsilyloxy)ethyl]-3-oxabicyclo[3.2.0]heptan-2-one (PubChem CID 10862847) has the molecular formula C20H34O6Si2 and a molecular weight of 426.66 g/mol. Its IUPAC name is (1S,4R,5R)-4-[(1R,2R)-2-[(1R,2R,5S)-4-oxo-3-oxabicyclo[3.2.0]heptan-2-yl]-1,2-bis(trimethylsilyloxy)ethyl]-3-oxabicyclo[3.2.0]heptan-2-one.

Molecular Properties

Compound Name(1S,4R,5R)-4-[(1R,2R)-2-[(1R,2R,5S)-4-oxo-3-oxabicyclo[3.2.0]heptan-2-yl]-1,2-bis(trimethylsilyloxy)ethyl]-3-oxabicyclo[3.2.0]heptan-2-one
PubChem CID10862847
Molecular FormulaC20H34O6Si2
Molecular Weight426.66 g/mol
Exact Mass426.19
IUPAC Name(1S,4R,5R)-4-[(1R,2R)-2-[(1R,2R,5S)-4-oxo-3-oxabicyclo[3.2.0]heptan-2-yl]-1,2-bis(trimethylsilyloxy)ethyl]-3-oxabicyclo[3.2.0]heptan-2-one
SMILESC[Si](C)(C)O[C@@H]([C@H](O[Si](C)(C)C)[C@@H]1OC(=O)[C@H]2CC[C@@H]12)[C@@H]1OC(=O)[C@H]2CC[C@@H]12
InChIInChI=1S/C20H34O6Si2/c1-27(2,3)25-17(15-11-7-9-13(11)19(21)23-15)18(26-28(4,5)6)16-12-8-10-14(12)20(22)24-16/h11-18H,7-10H2,1-6H3/t11-,12-,13+,14+,15-,16-,17-,18-/m1/s1
InChIKeyHLFYBALGXKLZMQ-VMAIWCPRSA-N
XLogP3.33
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.66
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (1S,4R,5R)-4-[(1R,2R)-2-[(1R,2R,5S)-4-oxo-3-oxabicyclo[3.2.0]heptan-2-yl]-1,2-bis(trimethylsilyloxy)ethyl]-3-oxabicyclo[3.2.0]heptan-2-one with MolForge

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Related Compounds

(1S,2S,5S,6S,7S,8S)-5,8-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-4,9-dioxatricyclo[5.3.0.02,6]decane-3,10-dione
CID 10983340
(5S,8S)-5,8-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-4,9-dioxatricyclo[5.3.0.02,6]decane-3,10-dione
CID 10983341
(1R,4S,5S)-4-[(1R,2R)-2-[(1S,2S,5R)-4-oxo-3-oxabicyclo[3.2.0]heptan-2-yl]-1,2-bis(trimethylsilyloxy)ethyl]-3-oxabicyclo[3.2.0]heptan-2-one
CID 11091225
(1R,4S,5S)-5-methyl-4-[(1R,2R)-2-[(1S,2S,5R)-1-methyl-4-oxo-3-oxabicyclo[3.2.0]heptan-2-yl]-1,2-bis(trimethylsilyloxy)ethyl]-3-oxabicyclo[3.2.0]heptan-2-one
CID 11733145
5,8-Bis[[tert-butyl(dimethyl)silyl]oxymethyl]-4,9-dioxatricyclo[5.3.0.02,6]decane-3,10-dione
CID 42619999
(1S,4R,5R)-4-[(1R,2R)-2-[(1R,2R,5S)-4-oxo-3-oxabicyclo[3.2.0]heptan-2-yl]-1,2-di(propan-2-yloxy)ethyl]-3-oxabicyclo[3.2.0]heptan-2-one
CID 100952440
(1S,4R,5R)-4-[(1R,2R)-1,2-diethoxy-2-[(1R,2R,5S)-4-oxo-3-oxabicyclo[3.2.0]heptan-2-yl]ethyl]-3-oxabicyclo[3.2.0]heptan-2-one
CID 101237643

Frequently Asked Questions

What is the IUPAC name of (1S,4R,5R)-4-[(1R,2R)-2-[(1R,2R,5S)-4-oxo-3-oxabicyclo[3.2.0]heptan-2-yl]-1,2-bis(trimethylsilyloxy)ethyl]-3-oxabicyclo[3.2.0]heptan-2-one?
The IUPAC name of (1S,4R,5R)-4-[(1R,2R)-2-[(1R,2R,5S)-4-oxo-3-oxabicyclo[3.2.0]heptan-2-yl]-1,2-bis(trimethylsilyloxy)ethyl]-3-oxabicyclo[3.2.0]heptan-2-one (CID 10862847) is (1S,4R,5R)-4-[(1R,2R)-2-[(1R,2R,5S)-4-oxo-3-oxabicyclo[3.2.0]heptan-2-yl]-1,2-bis(trimethylsilyloxy)ethyl]-3-oxabicyclo[3.2.0]heptan-2-one.
What is the SMILES notation for (1S,4R,5R)-4-[(1R,2R)-2-[(1R,2R,5S)-4-oxo-3-oxabicyclo[3.2.0]heptan-2-yl]-1,2-bis(trimethylsilyloxy)ethyl]-3-oxabicyclo[3.2.0]heptan-2-one?
The canonical SMILES for (1S,4R,5R)-4-[(1R,2R)-2-[(1R,2R,5S)-4-oxo-3-oxabicyclo[3.2.0]heptan-2-yl]-1,2-bis(trimethylsilyloxy)ethyl]-3-oxabicyclo[3.2.0]heptan-2-one is C[Si](C)(C)O[C@@H]([C@H](O[Si](C)(C)C)[C@@H]1OC(=O)[C@H]2CC[C@@H]12)[C@@H]1OC(=O)[C@H]2CC[C@@H]12.
What is the InChIKey of (1S,4R,5R)-4-[(1R,2R)-2-[(1R,2R,5S)-4-oxo-3-oxabicyclo[3.2.0]heptan-2-yl]-1,2-bis(trimethylsilyloxy)ethyl]-3-oxabicyclo[3.2.0]heptan-2-one?
The InChIKey is HLFYBALGXKLZMQ-VMAIWCPRSA-N. The full InChI is InChI=1S/C20H34O6Si2/c1-27(2,3)25-17(15-11-7-9-13(11)19(21)23-15)18(26-28(4,5)6)16-12-8-10-14(12)20(22)24-16/h11-18H,7-10H2,1-6H3/t11-,12-,13+,14+,15-,16-,17-,18-/m1/s1.
What are the key properties of (1S,4R,5R)-4-[(1R,2R)-2-[(1R,2R,5S)-4-oxo-3-oxabicyclo[3.2.0]heptan-2-yl]-1,2-bis(trimethylsilyloxy)ethyl]-3-oxabicyclo[3.2.0]heptan-2-one?
(1S,4R,5R)-4-[(1R,2R)-2-[(1R,2R,5S)-4-oxo-3-oxabicyclo[3.2.0]heptan-2-yl]-1,2-bis(trimethylsilyloxy)ethyl]-3-oxabicyclo[3.2.0]heptan-2-one has a molecular weight of 426.66 g/mol, XLogP of 3.33, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R,5R)-4-[(1R,2R)-2-[(1R,2R,5S)-4-oxo-3-oxabicyclo[3.2.0]heptan-2-yl]-1,2-bis(trimethylsilyloxy)ethyl]-3-oxabicyclo[3.2.0]heptan-2-one is sourced from PubChem (CID 10862847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).