(3aR,7aR)-3a-[(2S)-4-[tert-butyl(diphenyl)silyl]oxy-2-methyl-2-phenylmethoxybutyl]-2,2-dimethyl-7,7a-dihydro-1,3-benzodioxol-4-one

C37H46O5Si — CID 11284839

IUPAC(3aR,7aR)-3a-[(2S)-4-[tert-butyl(diphenyl)silyl]oxy-2-methyl-2-phenylmethoxybutyl]-2,2-dimethyl-7,7a-dihydro-1,3-benzodioxol-4-one
SMILESCC1(C)O[C@@H]2CC=CC(=O)[C@]2(C[C@](C)(CCO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)OCc2ccccc2)O1
InChIInChI=1S/C37H46O5Si/c1-34(2,3)43(30-19-12-8-13-20-30,31-21-14-9-15-22-31)40-26-25-36(6,39-27-29-17-10-7-11-18-29)28-37-32(38)23-16-24-33(37)41-35(4,5)42-37/h7-23,33H,24-28H2,1-6H3/t33-,36+,37+/m1/s1
InChIKeyKEYYMPFTZJXDFF-HTVAGRJCSA-N
MW598.86 g/mol
LogP6.74
Rot. Bonds11

About (3aR,7aR)-3a-[(2S)-4-[tert-butyl(diphenyl)silyl]oxy-2-methyl-2-phenylmethoxybutyl]-2,2-dimethyl-7,7a-dihydro-1,3-benzodioxol-4-one

(3aR,7aR)-3a-[(2S)-4-[tert-butyl(diphenyl)silyl]oxy-2-methyl-2-phenylmethoxybutyl]-2,2-dimethyl-7,7a-dihydro-1,3-benzodioxol-4-one (PubChem CID 11284839) has the molecular formula C37H46O5Si and a molecular weight of 598.86 g/mol. Its IUPAC name is (3aR,7aR)-3a-[(2S)-4-[tert-butyl(diphenyl)silyl]oxy-2-methyl-2-phenylmethoxybutyl]-2,2-dimethyl-7,7a-dihydro-1,3-benzodioxol-4-one.

Molecular Properties

Compound Name(3aR,7aR)-3a-[(2S)-4-[tert-butyl(diphenyl)silyl]oxy-2-methyl-2-phenylmethoxybutyl]-2,2-dimethyl-7,7a-dihydro-1,3-benzodioxol-4-one
PubChem CID11284839
Molecular FormulaC37H46O5Si
Molecular Weight598.86 g/mol
Exact Mass598.31
IUPAC Name(3aR,7aR)-3a-[(2S)-4-[tert-butyl(diphenyl)silyl]oxy-2-methyl-2-phenylmethoxybutyl]-2,2-dimethyl-7,7a-dihydro-1,3-benzodioxol-4-one
SMILESCC1(C)O[C@@H]2CC=CC(=O)[C@]2(C[C@](C)(CCO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)OCc2ccccc2)O1
InChIInChI=1S/C37H46O5Si/c1-34(2,3)43(30-19-12-8-13-20-30,31-21-14-9-15-22-31)40-26-25-36(6,39-27-29-17-10-7-11-18-29)28-37-32(38)23-16-24-33(37)41-35(4,5)42-37/h7-23,33H,24-28H2,1-6H3/t33-,36+,37+/m1/s1
InChIKeyKEYYMPFTZJXDFF-HTVAGRJCSA-N
XLogP6.74
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.86
LogP ≤ 56.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (3aR,7aR)-3a-[(2S)-4-[tert-butyl(diphenyl)silyl]oxy-2-methyl-2-phenylmethoxybutyl]-2,2-dimethyl-7,7a-dihydro-1,3-benzodioxol-4-one with MolForge

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Related Compounds

5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-6-phenylmethoxy-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-5-carbaldehyde
CID 87369523
(2R,4aR,6R,8S,8aS)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-methyl-8-phenylmethoxy-6-(3-phenylmethoxypropyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-b]pyran-3-one
CID 10876215
1-[(3aR,5S,6R,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-[tert-butyl(diphenyl)silyl]oxyethanone
CID 10886103
(2R,5S,6S)-6-ethoxy-5-(2-methyl-1,3-dioxolan-2-yl)-2-(trityloxymethyl)oxan-3-one
CID 10940064
(5R)-2,2-diethyl-5-[(R)-[(2S,3S,4S,5R,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]-trimethylsilyloxymethyl]-1,3-dioxolan-4-one
CID 11125275
(E)-2-[(4S,6R)-6-[(2S)-2,4-bis(phenylmethoxy)butyl]-2,2-dimethyl-1,3-dioxan-4-yl]-6-[2-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-3-(methoxymethoxy)propyl]-1,3-dioxolan-2-yl]-2-methylhex-4-en-3-one
CID 11216570
(1S,3R,4S,5S)-1-methyl-4-phenylmethoxy-3,5-bis(phenylmethoxymethyl)-2,8-dioxabicyclo[3.2.1]octan-7-one
CID 11386254
(2R,3S,7S)-7-[[(2R,3R,4R,5S,6S)-3-[tert-butyl(dimethyl)silyl]oxy-6-[2-(methoxymethoxy)ethyl]-4,5-bis(phenylmethoxy)oxan-2-yl]methyl]-3-phenylmethoxy-2-(phenylmethoxymethyl)-2,3-dihydrooxepin-6-one
CID 11411896
(3R,4aS,6S,8aR)-4a-[1,3-bis(phenylmethoxy)propan-2-yl]-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-7-methylspiro[1,5,6,8a-tetrahydroisochromene-3,2'-oxolane]-4-one
CID 11445061
(2S,3S,5R,7R,9S,15S)-9-[[tert-butyl(diphenyl)silyl]oxymethyl]-15-methyl-2-phenylmethoxy-3-(2-phenylmethoxyethyl)-4,6,8-trioxadispiro[4.1.57.35]pentadecan-11-one
CID 11585786
ethyl 3-[(4R,5S,6R)-2,2-dimethyl-5-phenylmethoxy-6-[(R)-phenyl(phenylmethoxy)methyl]-1,3-dioxan-4-yl]-3-oxopropanoate
CID 11649475
1-[(4S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-trityloxyethanone
CID 11763323

Frequently Asked Questions

What is the IUPAC name of (3aR,7aR)-3a-[(2S)-4-[tert-butyl(diphenyl)silyl]oxy-2-methyl-2-phenylmethoxybutyl]-2,2-dimethyl-7,7a-dihydro-1,3-benzodioxol-4-one?
The IUPAC name of (3aR,7aR)-3a-[(2S)-4-[tert-butyl(diphenyl)silyl]oxy-2-methyl-2-phenylmethoxybutyl]-2,2-dimethyl-7,7a-dihydro-1,3-benzodioxol-4-one (CID 11284839) is (3aR,7aR)-3a-[(2S)-4-[tert-butyl(diphenyl)silyl]oxy-2-methyl-2-phenylmethoxybutyl]-2,2-dimethyl-7,7a-dihydro-1,3-benzodioxol-4-one.
What is the SMILES notation for (3aR,7aR)-3a-[(2S)-4-[tert-butyl(diphenyl)silyl]oxy-2-methyl-2-phenylmethoxybutyl]-2,2-dimethyl-7,7a-dihydro-1,3-benzodioxol-4-one?
The canonical SMILES for (3aR,7aR)-3a-[(2S)-4-[tert-butyl(diphenyl)silyl]oxy-2-methyl-2-phenylmethoxybutyl]-2,2-dimethyl-7,7a-dihydro-1,3-benzodioxol-4-one is CC1(C)O[C@@H]2CC=CC(=O)[C@]2(C[C@](C)(CCO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)OCc2ccccc2)O1.
What is the InChIKey of (3aR,7aR)-3a-[(2S)-4-[tert-butyl(diphenyl)silyl]oxy-2-methyl-2-phenylmethoxybutyl]-2,2-dimethyl-7,7a-dihydro-1,3-benzodioxol-4-one?
The InChIKey is KEYYMPFTZJXDFF-HTVAGRJCSA-N. The full InChI is InChI=1S/C37H46O5Si/c1-34(2,3)43(30-19-12-8-13-20-30,31-21-14-9-15-22-31)40-26-25-36(6,39-27-29-17-10-7-11-18-29)28-37-32(38)23-16-24-33(37)41-35(4,5)42-37/h7-23,33H,24-28H2,1-6H3/t33-,36+,37+/m1/s1.
What are the key properties of (3aR,7aR)-3a-[(2S)-4-[tert-butyl(diphenyl)silyl]oxy-2-methyl-2-phenylmethoxybutyl]-2,2-dimethyl-7,7a-dihydro-1,3-benzodioxol-4-one?
(3aR,7aR)-3a-[(2S)-4-[tert-butyl(diphenyl)silyl]oxy-2-methyl-2-phenylmethoxybutyl]-2,2-dimethyl-7,7a-dihydro-1,3-benzodioxol-4-one has a molecular weight of 598.86 g/mol, XLogP of 6.74, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aR)-3a-[(2S)-4-[tert-butyl(diphenyl)silyl]oxy-2-methyl-2-phenylmethoxybutyl]-2,2-dimethyl-7,7a-dihydro-1,3-benzodioxol-4-one is sourced from PubChem (CID 11284839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).