(4R)-4-[(3aR,4S,6aS)-5-benzhydryl-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-4-yl]-4-[tert-butyl(dimethyl)silyl]oxybutan-1-ol

C30H45NO4Si — CID 10553778

IUPAC(4R)-4-[(3aR,4S,6aS)-5-benzhydryl-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-4-yl]-4-[tert-butyl(dimethyl)silyl]oxybutan-1-ol
SMILESCC1(C)O[C@@H]2[C@@H]([C@@H](CCCO)O[Si](C)(C)C(C)(C)C)N(C(c3ccccc3)c3ccccc3)C[C@@H]2O1
InChIInChI=1S/C30H45NO4Si/c1-29(2,3)36(6,7)35-24(19-14-20-32)27-28-25(33-30(4,5)34-28)21-31(27)26(22-15-10-8-11-16-22)23-17-12-9-13-18-23/h8-13,15-18,24-28,32H,14,19-21H2,1-7H3/t24-,25+,27-,28+/m1/s1
InChIKeyVENRRMQJEQRDDK-PSXRRJEGSA-N
MW511.78 g/mol
LogP6.14
Rot. Bonds9

About (4R)-4-[(3aR,4S,6aS)-5-benzhydryl-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-4-yl]-4-[tert-butyl(dimethyl)silyl]oxybutan-1-ol

(4R)-4-[(3aR,4S,6aS)-5-benzhydryl-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-4-yl]-4-[tert-butyl(dimethyl)silyl]oxybutan-1-ol (PubChem CID 10553778) has the molecular formula C30H45NO4Si and a molecular weight of 511.78 g/mol. Its IUPAC name is (4R)-4-[(3aR,4S,6aS)-5-benzhydryl-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-4-yl]-4-[tert-butyl(dimethyl)silyl]oxybutan-1-ol.

Molecular Properties

Compound Name(4R)-4-[(3aR,4S,6aS)-5-benzhydryl-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-4-yl]-4-[tert-butyl(dimethyl)silyl]oxybutan-1-ol
PubChem CID10553778
Molecular FormulaC30H45NO4Si
Molecular Weight511.78 g/mol
Exact Mass511.31
IUPAC Name(4R)-4-[(3aR,4S,6aS)-5-benzhydryl-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-4-yl]-4-[tert-butyl(dimethyl)silyl]oxybutan-1-ol
SMILESCC1(C)O[C@@H]2[C@@H]([C@@H](CCCO)O[Si](C)(C)C(C)(C)C)N(C(c3ccccc3)c3ccccc3)C[C@@H]2O1
InChIInChI=1S/C30H45NO4Si/c1-29(2,3)36(6,7)35-24(19-14-20-32)27-28-25(33-30(4,5)34-28)21-31(27)26(22-15-10-8-11-16-22)23-17-12-9-13-18-23/h8-13,15-18,24-28,32H,14,19-21H2,1-7H3/t24-,25+,27-,28+/m1/s1
InChIKeyVENRRMQJEQRDDK-PSXRRJEGSA-N
XLogP6.14
TPSA51.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.78
LogP ≤ 56.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (4R)-4-[(3aR,4S,6aS)-5-benzhydryl-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-4-yl]-4-[tert-butyl(dimethyl)silyl]oxybutan-1-ol with MolForge

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Related Compounds

(1S)-1-[(3aS,4R,6aR)-5-benzhydryl-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-4-yl]but-3-en-1-ol
CID 10499943
[(4R,5S)-5-[(R)-[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methanol
CID 23245446
4-[[(3aS,6aR)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]amino]-4-phenylbutan-1-ol
CID 154788919
(5S)-5-[(4R,5S)-5-[(S)-[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]oxolan-2-ol
CID 24767034
tert-butyl-[(1R)-4-[tert-butyl(dimethyl)silyl]oxy-1-[(2S)-1-[(1R)-1-phenylethyl]aziridin-2-yl]butoxy]-dimethylsilane
CID 46845307
(3aS,6S,7S,7aR)-6-[2-(1,3-dioxolan-2-yl)ethyl]-5-[(1S)-2-hydroxy-1-phenylethyl]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridin-7-ol
CID 11025630
(1S)-1-[(3aS,4R,6aR)-5-hydroxy-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-4-yl]-1-phenylethanol
CID 102454687
6-[tert-butyl(dimethyl)silyl]oxy-6-cyclopropyl-1-pyridin-3-ylhexan-1-ol
CID 10980996
[(2R,3S)-3-[(3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-phenylmethoxybutyl]-2-methyloxiran-2-yl]methanol
CID 11825080
methyl (3R)-3-[tert-butyl(dimethyl)silyl]oxy-3-[(4S,5R)-2,2-dimethyl-5-phenyl-1,3-dioxolan-4-yl]propanoate
CID 72714260
(S)-[(4S,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-phenylmethanol
CID 101493912
(3aR,7R,9R,9aS,9bS)-7-benzyl-9-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-4,7,8,9,9a,9b-hexahydro-3aH-[1,3]dioxolo[4,5-a]indolizin-6-one
CID 59100084

Frequently Asked Questions

What is the IUPAC name of (4R)-4-[(3aR,4S,6aS)-5-benzhydryl-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-4-yl]-4-[tert-butyl(dimethyl)silyl]oxybutan-1-ol?
The IUPAC name of (4R)-4-[(3aR,4S,6aS)-5-benzhydryl-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-4-yl]-4-[tert-butyl(dimethyl)silyl]oxybutan-1-ol (CID 10553778) is (4R)-4-[(3aR,4S,6aS)-5-benzhydryl-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-4-yl]-4-[tert-butyl(dimethyl)silyl]oxybutan-1-ol.
What is the SMILES notation for (4R)-4-[(3aR,4S,6aS)-5-benzhydryl-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-4-yl]-4-[tert-butyl(dimethyl)silyl]oxybutan-1-ol?
The canonical SMILES for (4R)-4-[(3aR,4S,6aS)-5-benzhydryl-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-4-yl]-4-[tert-butyl(dimethyl)silyl]oxybutan-1-ol is CC1(C)O[C@@H]2[C@@H]([C@@H](CCCO)O[Si](C)(C)C(C)(C)C)N(C(c3ccccc3)c3ccccc3)C[C@@H]2O1.
What is the InChIKey of (4R)-4-[(3aR,4S,6aS)-5-benzhydryl-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-4-yl]-4-[tert-butyl(dimethyl)silyl]oxybutan-1-ol?
The InChIKey is VENRRMQJEQRDDK-PSXRRJEGSA-N. The full InChI is InChI=1S/C30H45NO4Si/c1-29(2,3)36(6,7)35-24(19-14-20-32)27-28-25(33-30(4,5)34-28)21-31(27)26(22-15-10-8-11-16-22)23-17-12-9-13-18-23/h8-13,15-18,24-28,32H,14,19-21H2,1-7H3/t24-,25+,27-,28+/m1/s1.
What are the key properties of (4R)-4-[(3aR,4S,6aS)-5-benzhydryl-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-4-yl]-4-[tert-butyl(dimethyl)silyl]oxybutan-1-ol?
(4R)-4-[(3aR,4S,6aS)-5-benzhydryl-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-4-yl]-4-[tert-butyl(dimethyl)silyl]oxybutan-1-ol has a molecular weight of 511.78 g/mol, XLogP of 6.14, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-[(3aR,4S,6aS)-5-benzhydryl-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-4-yl]-4-[tert-butyl(dimethyl)silyl]oxybutan-1-ol is sourced from PubChem (CID 10553778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).