(1S,5R,7S,8R)-7-[tert-butyl(dimethyl)silyl]oxy-8-(3,4-dioxocyclohexa-1,5-dien-1-yl)-4-methoxybicyclo[3.3.1]non-3-ene-2,9-dione

C22H28O6Si — CID 16724452

IUPAC(1S,5R,7S,8R)-7-[tert-butyl(dimethyl)silyl]oxy-8-(3,4-dioxocyclohexa-1,5-dien-1-yl)-4-methoxybicyclo[3.3.1]non-3-ene-2,9-dione
SMILESCOC1=CC(=O)[C@H]2C(=O)[C@@H]1C[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2C1=CC(=O)C(=O)C=C1
InChIInChI=1S/C22H28O6Si/c1-22(2,3)29(5,6)28-18-10-13-17(27-4)11-16(25)20(21(13)26)19(18)12-7-8-14(23)15(24)9-12/h7-9,11,13,18-20H,10H2,1-6H3/t13-,18+,19-,20-/m1/s1
InChIKeyVVAYLBJPABRWBU-ZNYHDOEXSA-N
MW416.55 g/mol
LogP2.95
Rot. Bonds4

About (1S,5R,7S,8R)-7-[tert-butyl(dimethyl)silyl]oxy-8-(3,4-dioxocyclohexa-1,5-dien-1-yl)-4-methoxybicyclo[3.3.1]non-3-ene-2,9-dione

(1S,5R,7S,8R)-7-[tert-butyl(dimethyl)silyl]oxy-8-(3,4-dioxocyclohexa-1,5-dien-1-yl)-4-methoxybicyclo[3.3.1]non-3-ene-2,9-dione (PubChem CID 16724452) has the molecular formula C22H28O6Si and a molecular weight of 416.55 g/mol. Its IUPAC name is (1S,5R,7S,8R)-7-[tert-butyl(dimethyl)silyl]oxy-8-(3,4-dioxocyclohexa-1,5-dien-1-yl)-4-methoxybicyclo[3.3.1]non-3-ene-2,9-dione.

Molecular Properties

Compound Name(1S,5R,7S,8R)-7-[tert-butyl(dimethyl)silyl]oxy-8-(3,4-dioxocyclohexa-1,5-dien-1-yl)-4-methoxybicyclo[3.3.1]non-3-ene-2,9-dione
PubChem CID16724452
Molecular FormulaC22H28O6Si
Molecular Weight416.55 g/mol
Exact Mass416.17
IUPAC Name(1S,5R,7S,8R)-7-[tert-butyl(dimethyl)silyl]oxy-8-(3,4-dioxocyclohexa-1,5-dien-1-yl)-4-methoxybicyclo[3.3.1]non-3-ene-2,9-dione
SMILESCOC1=CC(=O)[C@H]2C(=O)[C@@H]1C[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2C1=CC(=O)C(=O)C=C1
InChIInChI=1S/C22H28O6Si/c1-22(2,3)29(5,6)28-18-10-13-17(27-4)11-16(25)20(21(13)26)19(18)12-7-8-14(23)15(24)9-12/h7-9,11,13,18-20H,10H2,1-6H3/t13-,18+,19-,20-/m1/s1
InChIKeyVVAYLBJPABRWBU-ZNYHDOEXSA-N
XLogP2.95
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.55
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'chinone_2', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

(5S,6S,6aR)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-4,5,6,6a-tetrahydro-1H-pentalen-2-one
CID 10643655
(4S,5S,6aS)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4,5,6,6a-tetrahydro-1H-pentalen-2-one
CID 15835326
(3aR,5R,5aS,6R,7R,8aR,8bR)-5-[tert-butyl(dimethyl)silyl]oxy-6-ethyl-7-methyl-4,5,5a,6,7,8,8a,8b-octahydro-3aH-as-indacen-3-one
CID 99771745
(1S,4S,5S,7R)-7-[tert-butyl(dimethyl)silyl]oxy-4-methyl-5-[(2-methylpropan-2-yl)oxy]bicyclo[2.2.2]octan-2-one
CID 102472445
(1S,4S,5S,7aS)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-1-methyl-1,4,5,6,7,7a-hexahydroinden-2-one
CID 10835419
(3aR,5R,6S,6aR)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-3,3a,4,5,6,6a-hexahydro-2H-pentalen-1-one
CID 10362626
(3S,3aR,5S,6R,7aS)-3-[tert-butyl(dimethyl)silyl]oxy-5,6-dihydroxy-2,3,3a,4,5,6,7,7a-octahydroinden-1-one
CID 11558490
4-[tert-butyl(dimethyl)silyl]oxy-3-hydroxycyclopent-2-en-1-one
CID 14070870
(4S)-4-[tert-butyl(dimethyl)silyl]oxy-6-methylcyclohex-2-en-1-one
CID 24814599
(1S,2S,4S,5S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]cyclohexane-1,2-diol
CID 101111315
(4S,5R)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]cyclohex-2-en-1-one
CID 11100395
(4aR,5R,6S,8S)-8-bromo-6-[tert-butyl(dimethyl)silyl]oxy-4a,5-dimethyl-3,4,5,6,7,8-hexahydronaphthalen-2-one
CID 10905169

Frequently Asked Questions

What is the IUPAC name of (1S,5R,7S,8R)-7-[tert-butyl(dimethyl)silyl]oxy-8-(3,4-dioxocyclohexa-1,5-dien-1-yl)-4-methoxybicyclo[3.3.1]non-3-ene-2,9-dione?
The IUPAC name of (1S,5R,7S,8R)-7-[tert-butyl(dimethyl)silyl]oxy-8-(3,4-dioxocyclohexa-1,5-dien-1-yl)-4-methoxybicyclo[3.3.1]non-3-ene-2,9-dione (CID 16724452) is (1S,5R,7S,8R)-7-[tert-butyl(dimethyl)silyl]oxy-8-(3,4-dioxocyclohexa-1,5-dien-1-yl)-4-methoxybicyclo[3.3.1]non-3-ene-2,9-dione.
What is the SMILES notation for (1S,5R,7S,8R)-7-[tert-butyl(dimethyl)silyl]oxy-8-(3,4-dioxocyclohexa-1,5-dien-1-yl)-4-methoxybicyclo[3.3.1]non-3-ene-2,9-dione?
The canonical SMILES for (1S,5R,7S,8R)-7-[tert-butyl(dimethyl)silyl]oxy-8-(3,4-dioxocyclohexa-1,5-dien-1-yl)-4-methoxybicyclo[3.3.1]non-3-ene-2,9-dione is COC1=CC(=O)[C@H]2C(=O)[C@@H]1C[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2C1=CC(=O)C(=O)C=C1.
What is the InChIKey of (1S,5R,7S,8R)-7-[tert-butyl(dimethyl)silyl]oxy-8-(3,4-dioxocyclohexa-1,5-dien-1-yl)-4-methoxybicyclo[3.3.1]non-3-ene-2,9-dione?
The InChIKey is VVAYLBJPABRWBU-ZNYHDOEXSA-N. The full InChI is InChI=1S/C22H28O6Si/c1-22(2,3)29(5,6)28-18-10-13-17(27-4)11-16(25)20(21(13)26)19(18)12-7-8-14(23)15(24)9-12/h7-9,11,13,18-20H,10H2,1-6H3/t13-,18+,19-,20-/m1/s1.
What are the key properties of (1S,5R,7S,8R)-7-[tert-butyl(dimethyl)silyl]oxy-8-(3,4-dioxocyclohexa-1,5-dien-1-yl)-4-methoxybicyclo[3.3.1]non-3-ene-2,9-dione?
(1S,5R,7S,8R)-7-[tert-butyl(dimethyl)silyl]oxy-8-(3,4-dioxocyclohexa-1,5-dien-1-yl)-4-methoxybicyclo[3.3.1]non-3-ene-2,9-dione has a molecular weight of 416.55 g/mol, XLogP of 2.95, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R,7S,8R)-7-[tert-butyl(dimethyl)silyl]oxy-8-(3,4-dioxocyclohexa-1,5-dien-1-yl)-4-methoxybicyclo[3.3.1]non-3-ene-2,9-dione is sourced from PubChem (CID 16724452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).