(1R,5R,6R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-[1,4-dimethoxy-5-(methoxymethoxy)naphthalen-2-yl]-5-hydroxy-6-methyl-7-oxabicyclo[4.1.0]hept-3-en-2-one

C28H38O8Si — CID 56641855

IUPAC(1R,5R,6R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-[1,4-dimethoxy-5-(methoxymethoxy)naphthalen-2-yl]-5-hydroxy-6-methyl-7-oxabicyclo[4.1.0]hept-3-en-2-one
SMILESCOCOc1cccc2c(OC)c(C3=C(CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@]4(C)O[C@H]4C3=O)cc(OC)c12
InChIInChI=1S/C28H38O8Si/c1-27(2,3)37(8,9)35-14-18-21(23(29)26-28(4,36-26)25(18)30)17-13-20(32-6)22-16(24(17)33-7)11-10-12-19(22)34-15-31-5/h10-13,25-26,30H,14-15H2,1-9H3/t25-,26+,28-/m1/s1
InChIKeySIBBBWKEDOAKBD-FULLSBAXSA-N
MW530.69 g/mol
LogP4.72
Rot. Bonds9

About (1R,5R,6R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-[1,4-dimethoxy-5-(methoxymethoxy)naphthalen-2-yl]-5-hydroxy-6-methyl-7-oxabicyclo[4.1.0]hept-3-en-2-one

(1R,5R,6R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-[1,4-dimethoxy-5-(methoxymethoxy)naphthalen-2-yl]-5-hydroxy-6-methyl-7-oxabicyclo[4.1.0]hept-3-en-2-one (PubChem CID 56641855) has the molecular formula C28H38O8Si and a molecular weight of 530.69 g/mol. Its IUPAC name is (1R,5R,6R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-[1,4-dimethoxy-5-(methoxymethoxy)naphthalen-2-yl]-5-hydroxy-6-methyl-7-oxabicyclo[4.1.0]hept-3-en-2-one.

Molecular Properties

Compound Name(1R,5R,6R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-[1,4-dimethoxy-5-(methoxymethoxy)naphthalen-2-yl]-5-hydroxy-6-methyl-7-oxabicyclo[4.1.0]hept-3-en-2-one
PubChem CID56641855
Molecular FormulaC28H38O8Si
Molecular Weight530.69 g/mol
Exact Mass530.23
IUPAC Name(1R,5R,6R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-[1,4-dimethoxy-5-(methoxymethoxy)naphthalen-2-yl]-5-hydroxy-6-methyl-7-oxabicyclo[4.1.0]hept-3-en-2-one
SMILESCOCOc1cccc2c(OC)c(C3=C(CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@]4(C)O[C@H]4C3=O)cc(OC)c12
InChIInChI=1S/C28H38O8Si/c1-27(2,3)37(8,9)35-14-18-21(23(29)26-28(4,36-26)25(18)30)17-13-20(32-6)22-16(24(17)33-7)11-10-12-19(22)34-15-31-5/h10-13,25-26,30H,14-15H2,1-9H3/t25-,26+,28-/m1/s1
InChIKeySIBBBWKEDOAKBD-FULLSBAXSA-N
XLogP4.72
TPSA95.98 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.69
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

tert-butyl-[[3-methoxy-4-(methoxymethoxy)-5-methylnaphthalen-1-yl]methoxy]-dimethylsilane
CID 14986457
[4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,6-bis(methoxymethoxy)phenyl]-[2-(1,3-dioxan-2-yl)-6-(methoxymethoxy)phenyl]methanone
CID 10461086
5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methoxy-2-(methoxymethoxy)benzaldehyde
CID 46211282
tert-butyl (3S)-4-[1-[tert-butyl(dimethyl)silyl]oxy-4,5-dimethoxynaphthalen-2-yl]-3-hydroxybutanoate
CID 102067951
[(5R)-5-[tert-butyl(dimethyl)silyl]oxy-8-[3-chloro-5,8-dimethoxy-4-(methoxymethoxy)naphthalen-1-yl]-5,6,7,8-tetrahydronaphthalen-1-yl] 2,2-dimethylpropanoate
CID 177420184
(2R,3S,4S,5R)-3-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-fluoro-2-methoxyphenyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxylic acid
CID 166159691
tert-butyl-[[5-(methoxymethoxy)-2-pyridinyl]methoxy]-dimethylsilane
CID 86731309
4-fluoro-8-(methoxymethoxy)naphthalene-1-carbaldehyde
CID 11736457
4-(8-formyl-5-methoxynaphthalen-1-yl)oxy-8-(methoxymethoxy)naphthalene-1-carbaldehyde
CID 11339020
(3R)-3-[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-hydroxyethyl]-5,6-dimethoxy-3H-2-benzofuran-1-one
CID 57409059
(4R,5R)-4-hydroxy-5-(1,4,5-trimethoxynaphthalen-2-yl)oxolan-2-one
CID 11267116
(2R,4aR,9aR)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(methoxymethoxy)-1,1,4a-trimethyl-3,4,9,9a-tetrahydro-2H-xanthen-2-ol
CID 25111843

Frequently Asked Questions

What is the IUPAC name of (1R,5R,6R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-[1,4-dimethoxy-5-(methoxymethoxy)naphthalen-2-yl]-5-hydroxy-6-methyl-7-oxabicyclo[4.1.0]hept-3-en-2-one?
The IUPAC name of (1R,5R,6R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-[1,4-dimethoxy-5-(methoxymethoxy)naphthalen-2-yl]-5-hydroxy-6-methyl-7-oxabicyclo[4.1.0]hept-3-en-2-one (CID 56641855) is (1R,5R,6R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-[1,4-dimethoxy-5-(methoxymethoxy)naphthalen-2-yl]-5-hydroxy-6-methyl-7-oxabicyclo[4.1.0]hept-3-en-2-one.
What is the SMILES notation for (1R,5R,6R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-[1,4-dimethoxy-5-(methoxymethoxy)naphthalen-2-yl]-5-hydroxy-6-methyl-7-oxabicyclo[4.1.0]hept-3-en-2-one?
The canonical SMILES for (1R,5R,6R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-[1,4-dimethoxy-5-(methoxymethoxy)naphthalen-2-yl]-5-hydroxy-6-methyl-7-oxabicyclo[4.1.0]hept-3-en-2-one is COCOc1cccc2c(OC)c(C3=C(CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@]4(C)O[C@H]4C3=O)cc(OC)c12.
What is the InChIKey of (1R,5R,6R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-[1,4-dimethoxy-5-(methoxymethoxy)naphthalen-2-yl]-5-hydroxy-6-methyl-7-oxabicyclo[4.1.0]hept-3-en-2-one?
The InChIKey is SIBBBWKEDOAKBD-FULLSBAXSA-N. The full InChI is InChI=1S/C28H38O8Si/c1-27(2,3)37(8,9)35-14-18-21(23(29)26-28(4,36-26)25(18)30)17-13-20(32-6)22-16(24(17)33-7)11-10-12-19(22)34-15-31-5/h10-13,25-26,30H,14-15H2,1-9H3/t25-,26+,28-/m1/s1.
What are the key properties of (1R,5R,6R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-[1,4-dimethoxy-5-(methoxymethoxy)naphthalen-2-yl]-5-hydroxy-6-methyl-7-oxabicyclo[4.1.0]hept-3-en-2-one?
(1R,5R,6R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-[1,4-dimethoxy-5-(methoxymethoxy)naphthalen-2-yl]-5-hydroxy-6-methyl-7-oxabicyclo[4.1.0]hept-3-en-2-one has a molecular weight of 530.69 g/mol, XLogP of 4.72, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5R,6R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-[1,4-dimethoxy-5-(methoxymethoxy)naphthalen-2-yl]-5-hydroxy-6-methyl-7-oxabicyclo[4.1.0]hept-3-en-2-one is sourced from PubChem (CID 56641855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).