(1S)-1-(1-benzofuran-2-yl)-2-[(4S,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethanol

C32H38O5Si — CID 24949998

IUPAC(1S)-1-(1-benzofuran-2-yl)-2-[(4S,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethanol
SMILESCC1(C)O[C@@H](C[C@H](O)c2cc3ccccc3o2)[C@@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)O1
InChIInChI=1S/C32H38O5Si/c1-31(2,3)38(24-15-8-6-9-16-24,25-17-10-7-11-18-25)34-22-30-29(36-32(4,5)37-30)21-26(33)28-20-23-14-12-13-19-27(23)35-28/h6-20,26,29-30,33H,21-22H2,1-5H3/t26-,29-,30+/m0/s1
InChIKeyVMMARTWCPPCXNZ-BHBSRLOASA-N
MW530.74 g/mol
LogP5.95
Rot. Bonds8

About (1S)-1-(1-benzofuran-2-yl)-2-[(4S,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethanol

(1S)-1-(1-benzofuran-2-yl)-2-[(4S,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethanol (PubChem CID 24949998) has the molecular formula C32H38O5Si and a molecular weight of 530.74 g/mol. Its IUPAC name is (1S)-1-(1-benzofuran-2-yl)-2-[(4S,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethanol.

Molecular Properties

Compound Name(1S)-1-(1-benzofuran-2-yl)-2-[(4S,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethanol
PubChem CID24949998
Molecular FormulaC32H38O5Si
Molecular Weight530.74 g/mol
Exact Mass530.25
IUPAC Name(1S)-1-(1-benzofuran-2-yl)-2-[(4S,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethanol
SMILESCC1(C)O[C@@H](C[C@H](O)c2cc3ccccc3o2)[C@@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)O1
InChIInChI=1S/C32H38O5Si/c1-31(2,3)38(24-15-8-6-9-16-24,25-17-10-7-11-18-25)34-22-30-29(36-32(4,5)37-30)21-26(33)28-20-23-14-12-13-19-27(23)35-28/h6-20,26,29-30,33H,21-22H2,1-5H3/t26-,29-,30+/m0/s1
InChIKeyVMMARTWCPPCXNZ-BHBSRLOASA-N
XLogP5.95
TPSA61.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.74
LogP ≤ 55.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(4S,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-[(4S,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methanol
CID 18647944
[(4R,5R,6S)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2,5-trimethyl-1,3-dioxan-4-yl]methanol
CID 102393035
(4S,4aS,8R,8aR)-8-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2,6,6-tetramethyl-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxine-4-carboxylic acid
CID 122173438
(5S)-5-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde
CID 58750450
(3R)-3-[(4R,5R,6R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2,5-trimethyl-1,3-dioxan-4-yl]butan-2-one
CID 135017592
(1R)-2-[tert-butyl(diphenyl)silyl]oxy-1-[(4R,5S)-5-[(1S)-1-hydroxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethanol
CID 23242980
(3aS,5S,6R,6aS)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol
CID 10960947
(2S)-1-[5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-1-methoxypent-4-en-2-ol;1-[5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-1-methoxypent-4-en-2-one
CID 158808434
tert-butyl-[[(4R,5S)-2,2-dimethyl-5-pent-1-ynyl-1,3-dioxolan-4-yl]methoxy]-diphenylsilane
CID 101378354
[(3aR,6R,6aR)-2,2-dimethyl-4-methylidene-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]methoxy-tert-butyl-diphenylsilane
CID 101488762
(3aR,5S,6R,6aR)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-6-carbaldehyde
CID 140772714
(3aR,4R,6R,6aR)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-4-phenyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-ol
CID 101444428

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(1-benzofuran-2-yl)-2-[(4S,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethanol?
The IUPAC name of (1S)-1-(1-benzofuran-2-yl)-2-[(4S,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethanol (CID 24949998) is (1S)-1-(1-benzofuran-2-yl)-2-[(4S,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethanol.
What is the SMILES notation for (1S)-1-(1-benzofuran-2-yl)-2-[(4S,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethanol?
The canonical SMILES for (1S)-1-(1-benzofuran-2-yl)-2-[(4S,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethanol is CC1(C)O[C@@H](C[C@H](O)c2cc3ccccc3o2)[C@@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)O1.
What is the InChIKey of (1S)-1-(1-benzofuran-2-yl)-2-[(4S,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethanol?
The InChIKey is VMMARTWCPPCXNZ-BHBSRLOASA-N. The full InChI is InChI=1S/C32H38O5Si/c1-31(2,3)38(24-15-8-6-9-16-24,25-17-10-7-11-18-25)34-22-30-29(36-32(4,5)37-30)21-26(33)28-20-23-14-12-13-19-27(23)35-28/h6-20,26,29-30,33H,21-22H2,1-5H3/t26-,29-,30+/m0/s1.
What are the key properties of (1S)-1-(1-benzofuran-2-yl)-2-[(4S,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethanol?
(1S)-1-(1-benzofuran-2-yl)-2-[(4S,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethanol has a molecular weight of 530.74 g/mol, XLogP of 5.95, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(1-benzofuran-2-yl)-2-[(4S,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethanol is sourced from PubChem (CID 24949998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).