(4R,7S,7aS)-7-[tert-butyl(dimethyl)silyl]oxy-4-(phenylmethoxyamino)-3,4,7,7a-tetrahydrocyclopenta[b]pyran-2,6-dione

C21H29NO5Si — CID 87716579

IUPAC(4R,7S,7aS)-7-[tert-butyl(dimethyl)silyl]oxy-4-(phenylmethoxyamino)-3,4,7,7a-tetrahydrocyclopenta[b]pyran-2,6-dione
SMILESCC(C)(C)[Si](C)(C)O[C@@H]1C(=O)C=C2[C@H](NOCc3ccccc3)CC(=O)O[C@@H]21
InChIInChI=1S/C21H29NO5Si/c1-21(2,3)28(4,5)27-20-17(23)11-15-16(12-18(24)26-19(15)20)22-25-13-14-9-7-6-8-10-14/h6-11,16,19-20,22H,12-13H2,1-5H3/t16-,19+,20-/m1/s1
InChIKeyWHWLEHJJHWMDMP-LSTHTHJFSA-N
MW403.55 g/mol
LogP3.29
Rot. Bonds6

About (4R,7S,7aS)-7-[tert-butyl(dimethyl)silyl]oxy-4-(phenylmethoxyamino)-3,4,7,7a-tetrahydrocyclopenta[b]pyran-2,6-dione

(4R,7S,7aS)-7-[tert-butyl(dimethyl)silyl]oxy-4-(phenylmethoxyamino)-3,4,7,7a-tetrahydrocyclopenta[b]pyran-2,6-dione (PubChem CID 87716579) has the molecular formula C21H29NO5Si and a molecular weight of 403.55 g/mol. Its IUPAC name is (4R,7S,7aS)-7-[tert-butyl(dimethyl)silyl]oxy-4-(phenylmethoxyamino)-3,4,7,7a-tetrahydrocyclopenta[b]pyran-2,6-dione.

Molecular Properties

Compound Name(4R,7S,7aS)-7-[tert-butyl(dimethyl)silyl]oxy-4-(phenylmethoxyamino)-3,4,7,7a-tetrahydrocyclopenta[b]pyran-2,6-dione
PubChem CID87716579
Molecular FormulaC21H29NO5Si
Molecular Weight403.55 g/mol
Exact Mass403.18
IUPAC Name(4R,7S,7aS)-7-[tert-butyl(dimethyl)silyl]oxy-4-(phenylmethoxyamino)-3,4,7,7a-tetrahydrocyclopenta[b]pyran-2,6-dione
SMILESCC(C)(C)[Si](C)(C)O[C@@H]1C(=O)C=C2[C@H](NOCc3ccccc3)CC(=O)O[C@@H]21
InChIInChI=1S/C21H29NO5Si/c1-21(2,3)28(4,5)27-20-17(23)11-15-16(12-18(24)26-19(15)20)22-25-13-14-9-7-6-8-10-14/h6-11,16,19-20,22H,12-13H2,1-5H3/t16-,19+,20-/m1/s1
InChIKeyWHWLEHJJHWMDMP-LSTHTHJFSA-N
XLogP3.29
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 ≤ 53.29
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

(4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-phenylmethoxycyclopent-2-en-1-one
CID 99772660
7-[tert-butyl(dimethyl)silyl]oxy-7a-(phenylmethoxyamino)-4,7-dihydro-3H-cyclopenta[b]pyran-2,6-dione
CID 87783033
(3S,4S)-1-benzyl-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]pyrrolidine-2,5-dione
CID 11102405
[(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
(3R,4S,5S,6R)-3,6-bis[[tert-butyl(dimethyl)silyl]oxy]-4,5-bis(phenylmethoxy)cycloheptan-1-ol
CID 101106224
(7E,10S,12S)-10-[tert-butyl(dimethyl)silyl]oxy-12-methyl-5-phenylmethoxy-1-oxacyclododec-7-en-2-one
CID 102168649
tert-butyl N-[(1R,2S,3S,4R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-4,5-dihydroxy-2-phenylmethoxycyclohexyl]carbamate
CID 11397197
methyl 1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-(phenylmethoxyamino)-4,5,6,7-tetrahydropyrazolo[5,4-c]pyridine-7-carboxylate
CID 153408296
[2,6-bis[[tert-butyl(dimethyl)silyl]oxy]-1-methyl-4-phenylmethoxycyclohexyl]oxy-trimethylsilane
CID 69221975
3-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-5-[(4-methoxyphenyl)methoxy]-4,4-dimethyl-2,6-bis(phenylmethoxy)cyclooctan-1-one
CID 85404241
(4R,5R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-ethenyl-5-[(4-methoxyphenyl)methoxy]oxan-2-one
CID 101429250

Frequently Asked Questions

What is the IUPAC name of (4R,7S,7aS)-7-[tert-butyl(dimethyl)silyl]oxy-4-(phenylmethoxyamino)-3,4,7,7a-tetrahydrocyclopenta[b]pyran-2,6-dione?
The IUPAC name of (4R,7S,7aS)-7-[tert-butyl(dimethyl)silyl]oxy-4-(phenylmethoxyamino)-3,4,7,7a-tetrahydrocyclopenta[b]pyran-2,6-dione (CID 87716579) is (4R,7S,7aS)-7-[tert-butyl(dimethyl)silyl]oxy-4-(phenylmethoxyamino)-3,4,7,7a-tetrahydrocyclopenta[b]pyran-2,6-dione.
What is the SMILES notation for (4R,7S,7aS)-7-[tert-butyl(dimethyl)silyl]oxy-4-(phenylmethoxyamino)-3,4,7,7a-tetrahydrocyclopenta[b]pyran-2,6-dione?
The canonical SMILES for (4R,7S,7aS)-7-[tert-butyl(dimethyl)silyl]oxy-4-(phenylmethoxyamino)-3,4,7,7a-tetrahydrocyclopenta[b]pyran-2,6-dione is CC(C)(C)[Si](C)(C)O[C@@H]1C(=O)C=C2[C@H](NOCc3ccccc3)CC(=O)O[C@@H]21.
What is the InChIKey of (4R,7S,7aS)-7-[tert-butyl(dimethyl)silyl]oxy-4-(phenylmethoxyamino)-3,4,7,7a-tetrahydrocyclopenta[b]pyran-2,6-dione?
The InChIKey is WHWLEHJJHWMDMP-LSTHTHJFSA-N. The full InChI is InChI=1S/C21H29NO5Si/c1-21(2,3)28(4,5)27-20-17(23)11-15-16(12-18(24)26-19(15)20)22-25-13-14-9-7-6-8-10-14/h6-11,16,19-20,22H,12-13H2,1-5H3/t16-,19+,20-/m1/s1.
What are the key properties of (4R,7S,7aS)-7-[tert-butyl(dimethyl)silyl]oxy-4-(phenylmethoxyamino)-3,4,7,7a-tetrahydrocyclopenta[b]pyran-2,6-dione?
(4R,7S,7aS)-7-[tert-butyl(dimethyl)silyl]oxy-4-(phenylmethoxyamino)-3,4,7,7a-tetrahydrocyclopenta[b]pyran-2,6-dione has a molecular weight of 403.55 g/mol, XLogP of 3.29, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,7S,7aS)-7-[tert-butyl(dimethyl)silyl]oxy-4-(phenylmethoxyamino)-3,4,7,7a-tetrahydrocyclopenta[b]pyran-2,6-dione is sourced from PubChem (CID 87716579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).