7-[tert-butyl(dimethyl)silyl]oxy-7a-(phenylmethoxyamino)-4,7-dihydro-3H-cyclopenta[b]pyran-2,6-dione

C21H29NO5Si — CID 87783033

IUPAC7-[tert-butyl(dimethyl)silyl]oxy-7a-(phenylmethoxyamino)-4,7-dihydro-3H-cyclopenta[b]pyran-2,6-dione
SMILESCC(C)(C)[Si](C)(C)OC1C(=O)C=C2CCC(=O)OC21NOCc1ccccc1
InChIInChI=1S/C21H29NO5Si/c1-20(2,3)28(4,5)27-19-17(23)13-16-11-12-18(24)26-21(16,19)22-25-14-15-9-7-6-8-10-15/h6-10,13,19,22H,11-12,14H2,1-5H3
InChIKeySOUDZNWQZLZXKU-UHFFFAOYSA-N
MW403.55 g/mol
LogP3.64
Rot. Bonds6

About 7-[tert-butyl(dimethyl)silyl]oxy-7a-(phenylmethoxyamino)-4,7-dihydro-3H-cyclopenta[b]pyran-2,6-dione

7-[tert-butyl(dimethyl)silyl]oxy-7a-(phenylmethoxyamino)-4,7-dihydro-3H-cyclopenta[b]pyran-2,6-dione (PubChem CID 87783033) has the molecular formula C21H29NO5Si and a molecular weight of 403.55 g/mol. Its IUPAC name is 7-[tert-butyl(dimethyl)silyl]oxy-7a-(phenylmethoxyamino)-4,7-dihydro-3H-cyclopenta[b]pyran-2,6-dione.

Molecular Properties

Compound Name7-[tert-butyl(dimethyl)silyl]oxy-7a-(phenylmethoxyamino)-4,7-dihydro-3H-cyclopenta[b]pyran-2,6-dione
PubChem CID87783033
Molecular FormulaC21H29NO5Si
Molecular Weight403.55 g/mol
Exact Mass403.18
IUPAC Name7-[tert-butyl(dimethyl)silyl]oxy-7a-(phenylmethoxyamino)-4,7-dihydro-3H-cyclopenta[b]pyran-2,6-dione
SMILESCC(C)(C)[Si](C)(C)OC1C(=O)C=C2CCC(=O)OC21NOCc1ccccc1
InChIInChI=1S/C21H29NO5Si/c1-20(2,3)28(4,5)27-19-17(23)13-16-11-12-18(24)26-21(16,19)22-25-14-15-9-7-6-8-10-15/h6-10,13,19,22H,11-12,14H2,1-5H3
InChIKeySOUDZNWQZLZXKU-UHFFFAOYSA-N
XLogP3.64
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.55
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(4R,7S,7aS)-7-[tert-butyl(dimethyl)silyl]oxy-4-(phenylmethoxyamino)-3,4,7,7a-tetrahydrocyclopenta[b]pyran-2,6-dione
CID 87716579
(4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-phenylmethoxycyclopent-2-en-1-one
CID 99772660
[3-[bis(phenylmethoxy)methyl]-2-bromocyclohex-2-en-1-yl]oxy-tert-butyl-dimethylsilane
CID 10984127
benzyl 2-[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]acetate
CID 160532130
[(2S,3S,5R,6R)-2,6-diacetyloxy-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-phenylmethoxycyclohexyl] acetate
CID 10031871
benzyl (1S,3R,4S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-1-hydroxy-5-oxocyclohexane-1-carboxylate
CID 10052008
2-O-benzyl 1-O-methyl (1S,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-2-azabicyclo[4.1.0]heptane-1,2-dicarboxylate
CID 56849516
[(2R,3R,4R,5R,6S)-3-[tert-butyl(dimethyl)silyl]oxy-6-fluoro-4,5-bis(phenylmethoxy)oxan-2-yl]methanol
CID 101128901
(7E,10S,12S)-10-[tert-butyl(dimethyl)silyl]oxy-12-methyl-5-phenylmethoxy-1-oxacyclododec-7-en-2-one
CID 102168649
(3R,4S,5S,6R)-3,6-bis[[tert-butyl(dimethyl)silyl]oxy]-4,5-bis(phenylmethoxy)cycloheptan-1-ol
CID 101106224
(3S,4S)-1-benzyl-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]pyrrolidine-2,5-dione
CID 11102405
tert-butyl-dimethyl-[[(1S,3R,5R,6S)-1-methyl-3-(phenylmethoxymethyl)-2,7-dioxabicyclo[4.1.0]heptan-5-yl]oxy]silane
CID 11382951

Frequently Asked Questions

What is the IUPAC name of 7-[tert-butyl(dimethyl)silyl]oxy-7a-(phenylmethoxyamino)-4,7-dihydro-3H-cyclopenta[b]pyran-2,6-dione?
The IUPAC name of 7-[tert-butyl(dimethyl)silyl]oxy-7a-(phenylmethoxyamino)-4,7-dihydro-3H-cyclopenta[b]pyran-2,6-dione (CID 87783033) is 7-[tert-butyl(dimethyl)silyl]oxy-7a-(phenylmethoxyamino)-4,7-dihydro-3H-cyclopenta[b]pyran-2,6-dione.
What is the SMILES notation for 7-[tert-butyl(dimethyl)silyl]oxy-7a-(phenylmethoxyamino)-4,7-dihydro-3H-cyclopenta[b]pyran-2,6-dione?
The canonical SMILES for 7-[tert-butyl(dimethyl)silyl]oxy-7a-(phenylmethoxyamino)-4,7-dihydro-3H-cyclopenta[b]pyran-2,6-dione is CC(C)(C)[Si](C)(C)OC1C(=O)C=C2CCC(=O)OC21NOCc1ccccc1.
What is the InChIKey of 7-[tert-butyl(dimethyl)silyl]oxy-7a-(phenylmethoxyamino)-4,7-dihydro-3H-cyclopenta[b]pyran-2,6-dione?
The InChIKey is SOUDZNWQZLZXKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29NO5Si/c1-20(2,3)28(4,5)27-19-17(23)13-16-11-12-18(24)26-21(16,19)22-25-14-15-9-7-6-8-10-15/h6-10,13,19,22H,11-12,14H2,1-5H3.
What are the key properties of 7-[tert-butyl(dimethyl)silyl]oxy-7a-(phenylmethoxyamino)-4,7-dihydro-3H-cyclopenta[b]pyran-2,6-dione?
7-[tert-butyl(dimethyl)silyl]oxy-7a-(phenylmethoxyamino)-4,7-dihydro-3H-cyclopenta[b]pyran-2,6-dione has a molecular weight of 403.55 g/mol, XLogP of 3.64, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[tert-butyl(dimethyl)silyl]oxy-7a-(phenylmethoxyamino)-4,7-dihydro-3H-cyclopenta[b]pyran-2,6-dione is sourced from PubChem (CID 87783033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).