4-[(2S,3S,4S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methyl-3,4-dihydro-2H-pyran-6-yl]-2-bromo-4-hydroxy-5-methoxynaphthalen-1-one

C29H45BrO6Si2 — CID 11650283

IUPAC4-[(2S,3S,4S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methyl-3,4-dihydro-2H-pyran-6-yl]-2-bromo-4-hydroxy-5-methoxynaphthalen-1-one
SMILESCOc1cccc2c1C(O)(C1=C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](C)O1)C=C(Br)C2=O
InChIInChI=1S/C29H45BrO6Si2/c1-18-26(36-38(11,12)28(5,6)7)22(35-37(9,10)27(2,3)4)16-23(34-18)29(32)17-20(30)25(31)19-14-13-15-21(33-8)24(19)29/h13-18,22,26,32H,1-12H3/t18-,22-,26-,29?/m0/s1
InChIKeyKNTQVXBGUVIGQS-ZKUANIQLSA-N
MW625.75 g/mol
LogP7.44
Rot. Bonds6

About 4-[(2S,3S,4S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methyl-3,4-dihydro-2H-pyran-6-yl]-2-bromo-4-hydroxy-5-methoxynaphthalen-1-one

4-[(2S,3S,4S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methyl-3,4-dihydro-2H-pyran-6-yl]-2-bromo-4-hydroxy-5-methoxynaphthalen-1-one (PubChem CID 11650283) has the molecular formula C29H45BrO6Si2 and a molecular weight of 625.75 g/mol. Its IUPAC name is 4-[(2S,3S,4S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methyl-3,4-dihydro-2H-pyran-6-yl]-2-bromo-4-hydroxy-5-methoxynaphthalen-1-one.

Molecular Properties

Compound Name4-[(2S,3S,4S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methyl-3,4-dihydro-2H-pyran-6-yl]-2-bromo-4-hydroxy-5-methoxynaphthalen-1-one
PubChem CID11650283
Molecular FormulaC29H45BrO6Si2
Molecular Weight625.75 g/mol
Exact Mass624.19
IUPAC Name4-[(2S,3S,4S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methyl-3,4-dihydro-2H-pyran-6-yl]-2-bromo-4-hydroxy-5-methoxynaphthalen-1-one
SMILESCOc1cccc2c1C(O)(C1=C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](C)O1)C=C(Br)C2=O
InChIInChI=1S/C29H45BrO6Si2/c1-18-26(36-38(11,12)28(5,6)7)22(35-37(9,10)27(2,3)4)16-23(34-18)29(32)17-20(30)25(31)19-14-13-15-21(33-8)24(19)29/h13-18,22,26,32H,1-12H3/t18-,22-,26-,29?/m0/s1
InChIKeyKNTQVXBGUVIGQS-ZKUANIQLSA-N
XLogP7.44
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.75
LogP ≤ 57.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(2S,3S,4S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methyl-3,4-dihydro-2H-pyran-6-yl]-2-bromo-4-hydroxy-5-methoxynaphthalen-1-one?
The IUPAC name of 4-[(2S,3S,4S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methyl-3,4-dihydro-2H-pyran-6-yl]-2-bromo-4-hydroxy-5-methoxynaphthalen-1-one (CID 11650283) is 4-[(2S,3S,4S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methyl-3,4-dihydro-2H-pyran-6-yl]-2-bromo-4-hydroxy-5-methoxynaphthalen-1-one.
What is the SMILES notation for 4-[(2S,3S,4S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methyl-3,4-dihydro-2H-pyran-6-yl]-2-bromo-4-hydroxy-5-methoxynaphthalen-1-one?
The canonical SMILES for 4-[(2S,3S,4S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methyl-3,4-dihydro-2H-pyran-6-yl]-2-bromo-4-hydroxy-5-methoxynaphthalen-1-one is COc1cccc2c1C(O)(C1=C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](C)O1)C=C(Br)C2=O.
What is the InChIKey of 4-[(2S,3S,4S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methyl-3,4-dihydro-2H-pyran-6-yl]-2-bromo-4-hydroxy-5-methoxynaphthalen-1-one?
The InChIKey is KNTQVXBGUVIGQS-ZKUANIQLSA-N. The full InChI is InChI=1S/C29H45BrO6Si2/c1-18-26(36-38(11,12)28(5,6)7)22(35-37(9,10)27(2,3)4)16-23(34-18)29(32)17-20(30)25(31)19-14-13-15-21(33-8)24(19)29/h13-18,22,26,32H,1-12H3/t18-,22-,26-,29?/m0/s1.
What are the key properties of 4-[(2S,3S,4S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methyl-3,4-dihydro-2H-pyran-6-yl]-2-bromo-4-hydroxy-5-methoxynaphthalen-1-one?
4-[(2S,3S,4S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methyl-3,4-dihydro-2H-pyran-6-yl]-2-bromo-4-hydroxy-5-methoxynaphthalen-1-one has a molecular weight of 625.75 g/mol, XLogP of 7.44, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S,3S,4S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methyl-3,4-dihydro-2H-pyran-6-yl]-2-bromo-4-hydroxy-5-methoxynaphthalen-1-one is sourced from PubChem (CID 11650283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).