(6R,6aR,11bS)-7-acetyl-6-[tert-butyl(dimethyl)silyl]oxy-3-prop-2-enyl-1,5,6,6a-tetrahydropyrrolo[2,3-d]carbazol-2-one

C25H34N2O3Si — CID 11396500

IUPAC(6R,6aR,11bS)-7-acetyl-6-[tert-butyl(dimethyl)silyl]oxy-3-prop-2-enyl-1,5,6,6a-tetrahydropyrrolo[2,3-d]carbazol-2-one
SMILESC=CCN1C(=O)C[C@@]23C1=CC[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]2N(C(C)=O)c1ccccc13
InChIInChI=1S/C25H34N2O3Si/c1-8-15-26-21-14-13-20(30-31(6,7)24(3,4)5)23-25(21,16-22(26)29)18-11-9-10-12-19(18)27(23)17(2)28/h8-12,14,20,23H,1,13,15-16H2,2-7H3/t20-,23+,25-/m1/s1
InChIKeyXTGMTCJWUBGFHG-JHMXWDHMSA-N
MW438.64 g/mol
LogP4.76
Rot. Bonds4

About (6R,6aR,11bS)-7-acetyl-6-[tert-butyl(dimethyl)silyl]oxy-3-prop-2-enyl-1,5,6,6a-tetrahydropyrrolo[2,3-d]carbazol-2-one

(6R,6aR,11bS)-7-acetyl-6-[tert-butyl(dimethyl)silyl]oxy-3-prop-2-enyl-1,5,6,6a-tetrahydropyrrolo[2,3-d]carbazol-2-one (PubChem CID 11396500) has the molecular formula C25H34N2O3Si and a molecular weight of 438.64 g/mol. Its IUPAC name is (6R,6aR,11bS)-7-acetyl-6-[tert-butyl(dimethyl)silyl]oxy-3-prop-2-enyl-1,5,6,6a-tetrahydropyrrolo[2,3-d]carbazol-2-one.

Molecular Properties

Compound Name(6R,6aR,11bS)-7-acetyl-6-[tert-butyl(dimethyl)silyl]oxy-3-prop-2-enyl-1,5,6,6a-tetrahydropyrrolo[2,3-d]carbazol-2-one
PubChem CID11396500
Molecular FormulaC25H34N2O3Si
Molecular Weight438.64 g/mol
Exact Mass438.23
IUPAC Name(6R,6aR,11bS)-7-acetyl-6-[tert-butyl(dimethyl)silyl]oxy-3-prop-2-enyl-1,5,6,6a-tetrahydropyrrolo[2,3-d]carbazol-2-one
SMILESC=CCN1C(=O)C[C@@]23C1=CC[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]2N(C(C)=O)c1ccccc13
InChIInChI=1S/C25H34N2O3Si/c1-8-15-26-21-14-13-20(30-31(6,7)24(3,4)5)23-25(21,16-22(26)29)18-11-9-10-12-19(18)27(23)17(2)28/h8-12,14,20,23H,1,13,15-16H2,2-7H3/t20-,23+,25-/m1/s1
InChIKeyXTGMTCJWUBGFHG-JHMXWDHMSA-N
XLogP4.76
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.64
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (6R,6aR,11bS)-7-acetyl-6-[tert-butyl(dimethyl)silyl]oxy-3-prop-2-enyl-1,5,6,6a-tetrahydropyrrolo[2,3-d]carbazol-2-one?
The IUPAC name of (6R,6aR,11bS)-7-acetyl-6-[tert-butyl(dimethyl)silyl]oxy-3-prop-2-enyl-1,5,6,6a-tetrahydropyrrolo[2,3-d]carbazol-2-one (CID 11396500) is (6R,6aR,11bS)-7-acetyl-6-[tert-butyl(dimethyl)silyl]oxy-3-prop-2-enyl-1,5,6,6a-tetrahydropyrrolo[2,3-d]carbazol-2-one.
What is the SMILES notation for (6R,6aR,11bS)-7-acetyl-6-[tert-butyl(dimethyl)silyl]oxy-3-prop-2-enyl-1,5,6,6a-tetrahydropyrrolo[2,3-d]carbazol-2-one?
The canonical SMILES for (6R,6aR,11bS)-7-acetyl-6-[tert-butyl(dimethyl)silyl]oxy-3-prop-2-enyl-1,5,6,6a-tetrahydropyrrolo[2,3-d]carbazol-2-one is C=CCN1C(=O)C[C@@]23C1=CC[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]2N(C(C)=O)c1ccccc13.
What is the InChIKey of (6R,6aR,11bS)-7-acetyl-6-[tert-butyl(dimethyl)silyl]oxy-3-prop-2-enyl-1,5,6,6a-tetrahydropyrrolo[2,3-d]carbazol-2-one?
The InChIKey is XTGMTCJWUBGFHG-JHMXWDHMSA-N. The full InChI is InChI=1S/C25H34N2O3Si/c1-8-15-26-21-14-13-20(30-31(6,7)24(3,4)5)23-25(21,16-22(26)29)18-11-9-10-12-19(18)27(23)17(2)28/h8-12,14,20,23H,1,13,15-16H2,2-7H3/t20-,23+,25-/m1/s1.
What are the key properties of (6R,6aR,11bS)-7-acetyl-6-[tert-butyl(dimethyl)silyl]oxy-3-prop-2-enyl-1,5,6,6a-tetrahydropyrrolo[2,3-d]carbazol-2-one?
(6R,6aR,11bS)-7-acetyl-6-[tert-butyl(dimethyl)silyl]oxy-3-prop-2-enyl-1,5,6,6a-tetrahydropyrrolo[2,3-d]carbazol-2-one has a molecular weight of 438.64 g/mol, XLogP of 4.76, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,6aR,11bS)-7-acetyl-6-[tert-butyl(dimethyl)silyl]oxy-3-prop-2-enyl-1,5,6,6a-tetrahydropyrrolo[2,3-d]carbazol-2-one is sourced from PubChem (CID 11396500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).