(3aS,4S,10aR)-9-benzyl-4-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3a,10,10a-tetrahydrofuro[3,4-b]carbazol-3-one

C33H34BNO4 — CID 155936478

IUPAC(3aS,4S,10aR)-9-benzyl-4-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3a,10,10a-tetrahydrofuro[3,4-b]carbazol-3-one
SMILESCC1(C)OB([C@]2(c3ccccc3)c3c(n(Cc4ccccc4)c4ccccc34)C[C@H]3COC(=O)[C@@H]32)OC1(C)C
InChIInChI=1S/C33H34BNO4/c1-31(2)32(3,4)39-34(38-31)33(24-15-9-6-10-16-24)28-23(21-37-30(28)36)19-27-29(33)25-17-11-12-18-26(25)35(27)20-22-13-7-5-8-14-22/h5-18,23,28H,19-21H2,1-4H3/t23-,28+,33-/m0/s1
InChIKeyNIYHUVQMWZULRT-NTNZYITJSA-N
MW519.45 g/mol
LogP5.95
Rot. Bonds4

About (3aS,4S,10aR)-9-benzyl-4-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3a,10,10a-tetrahydrofuro[3,4-b]carbazol-3-one

(3aS,4S,10aR)-9-benzyl-4-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3a,10,10a-tetrahydrofuro[3,4-b]carbazol-3-one (PubChem CID 155936478) has the molecular formula C33H34BNO4 and a molecular weight of 519.45 g/mol. Its IUPAC name is (3aS,4S,10aR)-9-benzyl-4-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3a,10,10a-tetrahydrofuro[3,4-b]carbazol-3-one.

Molecular Properties

Compound Name(3aS,4S,10aR)-9-benzyl-4-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3a,10,10a-tetrahydrofuro[3,4-b]carbazol-3-one
PubChem CID155936478
Molecular FormulaC33H34BNO4
Molecular Weight519.45 g/mol
Exact Mass519.26
IUPAC Name(3aS,4S,10aR)-9-benzyl-4-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3a,10,10a-tetrahydrofuro[3,4-b]carbazol-3-one
SMILESCC1(C)OB([C@]2(c3ccccc3)c3c(n(Cc4ccccc4)c4ccccc34)C[C@H]3COC(=O)[C@@H]32)OC1(C)C
InChIInChI=1S/C33H34BNO4/c1-31(2)32(3,4)39-34(38-31)33(24-15-9-6-10-16-24)28-23(21-37-30(28)36)19-27-29(33)25-17-11-12-18-26(25)35(27)20-22-13-7-5-8-14-22/h5-18,23,28H,19-21H2,1-4H3/t23-,28+,33-/m0/s1
InChIKeyNIYHUVQMWZULRT-NTNZYITJSA-N
XLogP5.95
TPSA49.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.45
LogP ≤ 55.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

9-benzyl-1',2-bis-(4-methylphenyl)sulfonylspiro[1,3-dihydropyrido[3,4-b]indole-4,2'-5,6,7,7a-tetrahydro-4H-indole]
CID 102234141
1-benzyl-4-(4-tert-butyl-3,3-dimethyl-2H-furan-5-yl)quinolin-2-one
CID 102018328
9-benzyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole;9-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole
CID 157247282
5-benzyl-10-methylphenanthridin-6-one
CID 71505961
(2S,5R)-16-benzyl-2-methyl-5-phenyl-3-oxa-6,16-diazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraen-7-one
CID 57386761
N-hydroxy-4-[[(1S)-14-methyl-13,15-dioxo-1-phenyl-9,12,14-triazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3,5,7-tetraen-9-yl]methyl]benzamide
CID 177379342
1-benzyl-3,1-benzoxazine-2,4-dione
CID 520756
2-(9-benzyl-4-oxo-2,3-dihydro-1H-carbazol-2-yl)acetic acid
CID 54144840
9-benzyl-3'-methyl-1',2-bis-(4-methylphenyl)sulfonylspiro[1,3-dihydropyrido[3,4-b]indole-4,5'-2H-pyrrole]
CID 102234135
9-[(4-fluorophenyl)methyl]-4,4-dimethyl-2,3-dihydro-1H-pyrido[3,4-b]indole-3-carboxylic acid;hydrochloride
CID 118096947
diethyl 2-(9-benzyl-1,2,3,4-tetrahydrocarbazol-2-yl)propanedioate
CID 54473969
5-benzyl-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole-1-carbonitrile
CID 10566218

Frequently Asked Questions

What is the IUPAC name of (3aS,4S,10aR)-9-benzyl-4-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3a,10,10a-tetrahydrofuro[3,4-b]carbazol-3-one?
The IUPAC name of (3aS,4S,10aR)-9-benzyl-4-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3a,10,10a-tetrahydrofuro[3,4-b]carbazol-3-one (CID 155936478) is (3aS,4S,10aR)-9-benzyl-4-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3a,10,10a-tetrahydrofuro[3,4-b]carbazol-3-one.
What is the SMILES notation for (3aS,4S,10aR)-9-benzyl-4-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3a,10,10a-tetrahydrofuro[3,4-b]carbazol-3-one?
The canonical SMILES for (3aS,4S,10aR)-9-benzyl-4-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3a,10,10a-tetrahydrofuro[3,4-b]carbazol-3-one is CC1(C)OB([C@]2(c3ccccc3)c3c(n(Cc4ccccc4)c4ccccc34)C[C@H]3COC(=O)[C@@H]32)OC1(C)C.
What is the InChIKey of (3aS,4S,10aR)-9-benzyl-4-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3a,10,10a-tetrahydrofuro[3,4-b]carbazol-3-one?
The InChIKey is NIYHUVQMWZULRT-NTNZYITJSA-N. The full InChI is InChI=1S/C33H34BNO4/c1-31(2)32(3,4)39-34(38-31)33(24-15-9-6-10-16-24)28-23(21-37-30(28)36)19-27-29(33)25-17-11-12-18-26(25)35(27)20-22-13-7-5-8-14-22/h5-18,23,28H,19-21H2,1-4H3/t23-,28+,33-/m0/s1.
What are the key properties of (3aS,4S,10aR)-9-benzyl-4-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3a,10,10a-tetrahydrofuro[3,4-b]carbazol-3-one?
(3aS,4S,10aR)-9-benzyl-4-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3a,10,10a-tetrahydrofuro[3,4-b]carbazol-3-one has a molecular weight of 519.45 g/mol, XLogP of 5.95, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4S,10aR)-9-benzyl-4-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3a,10,10a-tetrahydrofuro[3,4-b]carbazol-3-one is sourced from PubChem (CID 155936478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).