(5'aR,6'R,9'aR)-3'-benzyl-6',9'a-dimethyl-2'-(4-propan-2-ylphenyl)spiro[1,3-dioxolane-2,7'-4,5,5a,6,8,9-hexahydrobenzo[e]benzimidazole]

C31H38N2O2 — CID 157247611

IUPAC(5'aR,6'R,9'aR)-3'-benzyl-6',9'a-dimethyl-2'-(4-propan-2-ylphenyl)spiro[1,3-dioxolane-2,7'-4,5,5a,6,8,9-hexahydrobenzo[e]benzimidazole]
SMILESCC(C)c1ccc(-c2nc3c(n2Cc2ccccc2)CC[C@@H]2[C@@H](C)C4(CC[C@@]32C)OCCO4)cc1
InChIInChI=1S/C31H38N2O2/c1-21(2)24-10-12-25(13-11-24)29-32-28-27(33(29)20-23-8-6-5-7-9-23)15-14-26-22(3)31(34-18-19-35-31)17-16-30(26,28)4/h5-13,21-22,26H,14-20H2,1-4H3/t22-,26-,30-/m1/s1
InChIKeyZVOOSYFRVAGQTR-BCAKYAHRSA-N
MW470.66 g/mol
LogP6.71
Rot. Bonds4

About (5'aR,6'R,9'aR)-3'-benzyl-6',9'a-dimethyl-2'-(4-propan-2-ylphenyl)spiro[1,3-dioxolane-2,7'-4,5,5a,6,8,9-hexahydrobenzo[e]benzimidazole]

(5'aR,6'R,9'aR)-3'-benzyl-6',9'a-dimethyl-2'-(4-propan-2-ylphenyl)spiro[1,3-dioxolane-2,7'-4,5,5a,6,8,9-hexahydrobenzo[e]benzimidazole] (PubChem CID 157247611) has the molecular formula C31H38N2O2 and a molecular weight of 470.66 g/mol. Its IUPAC name is (5'aR,6'R,9'aR)-3'-benzyl-6',9'a-dimethyl-2'-(4-propan-2-ylphenyl)spiro[1,3-dioxolane-2,7'-4,5,5a,6,8,9-hexahydrobenzo[e]benzimidazole].

Molecular Properties

Compound Name(5'aR,6'R,9'aR)-3'-benzyl-6',9'a-dimethyl-2'-(4-propan-2-ylphenyl)spiro[1,3-dioxolane-2,7'-4,5,5a,6,8,9-hexahydrobenzo[e]benzimidazole]
PubChem CID157247611
Molecular FormulaC31H38N2O2
Molecular Weight470.66 g/mol
Exact Mass470.29
IUPAC Name(5'aR,6'R,9'aR)-3'-benzyl-6',9'a-dimethyl-2'-(4-propan-2-ylphenyl)spiro[1,3-dioxolane-2,7'-4,5,5a,6,8,9-hexahydrobenzo[e]benzimidazole]
SMILESCC(C)c1ccc(-c2nc3c(n2Cc2ccccc2)CC[C@@H]2[C@@H](C)C4(CC[C@@]32C)OCCO4)cc1
InChIInChI=1S/C31H38N2O2/c1-21(2)24-10-12-25(13-11-24)29-32-28-27(33(29)20-23-8-6-5-7-9-23)15-14-26-22(3)31(34-18-19-35-31)17-16-30(26,28)4/h5-13,21-22,26H,14-20H2,1-4H3/t22-,26-,30-/m1/s1
InChIKeyZVOOSYFRVAGQTR-BCAKYAHRSA-N
XLogP6.71
TPSA36.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.66
LogP ≤ 56.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (5'aR,6'R,9'aR)-3'-benzyl-6',9'a-dimethyl-2'-(4-propan-2-ylphenyl)spiro[1,3-dioxolane-2,7'-4,5,5a,6,8,9-hexahydrobenzo[e]benzimidazole] with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5'aR,6'R,9'aR)-3'-benzyl-6',9'a-dimethyl-2'-(4-propan-2-ylphenyl)spiro[1,3-dioxolane-2,7'-4,5,5a,6,8,9-hexahydrobenzo[e]benzimidazole]?
The IUPAC name of (5'aR,6'R,9'aR)-3'-benzyl-6',9'a-dimethyl-2'-(4-propan-2-ylphenyl)spiro[1,3-dioxolane-2,7'-4,5,5a,6,8,9-hexahydrobenzo[e]benzimidazole] (CID 157247611) is (5'aR,6'R,9'aR)-3'-benzyl-6',9'a-dimethyl-2'-(4-propan-2-ylphenyl)spiro[1,3-dioxolane-2,7'-4,5,5a,6,8,9-hexahydrobenzo[e]benzimidazole].
What is the SMILES notation for (5'aR,6'R,9'aR)-3'-benzyl-6',9'a-dimethyl-2'-(4-propan-2-ylphenyl)spiro[1,3-dioxolane-2,7'-4,5,5a,6,8,9-hexahydrobenzo[e]benzimidazole]?
The canonical SMILES for (5'aR,6'R,9'aR)-3'-benzyl-6',9'a-dimethyl-2'-(4-propan-2-ylphenyl)spiro[1,3-dioxolane-2,7'-4,5,5a,6,8,9-hexahydrobenzo[e]benzimidazole] is CC(C)c1ccc(-c2nc3c(n2Cc2ccccc2)CC[C@@H]2[C@@H](C)C4(CC[C@@]32C)OCCO4)cc1.
What is the InChIKey of (5'aR,6'R,9'aR)-3'-benzyl-6',9'a-dimethyl-2'-(4-propan-2-ylphenyl)spiro[1,3-dioxolane-2,7'-4,5,5a,6,8,9-hexahydrobenzo[e]benzimidazole]?
The InChIKey is ZVOOSYFRVAGQTR-BCAKYAHRSA-N. The full InChI is InChI=1S/C31H38N2O2/c1-21(2)24-10-12-25(13-11-24)29-32-28-27(33(29)20-23-8-6-5-7-9-23)15-14-26-22(3)31(34-18-19-35-31)17-16-30(26,28)4/h5-13,21-22,26H,14-20H2,1-4H3/t22-,26-,30-/m1/s1.
What are the key properties of (5'aR,6'R,9'aR)-3'-benzyl-6',9'a-dimethyl-2'-(4-propan-2-ylphenyl)spiro[1,3-dioxolane-2,7'-4,5,5a,6,8,9-hexahydrobenzo[e]benzimidazole]?
(5'aR,6'R,9'aR)-3'-benzyl-6',9'a-dimethyl-2'-(4-propan-2-ylphenyl)spiro[1,3-dioxolane-2,7'-4,5,5a,6,8,9-hexahydrobenzo[e]benzimidazole] has a molecular weight of 470.66 g/mol, XLogP of 6.71, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5'aR,6'R,9'aR)-3'-benzyl-6',9'a-dimethyl-2'-(4-propan-2-ylphenyl)spiro[1,3-dioxolane-2,7'-4,5,5a,6,8,9-hexahydrobenzo[e]benzimidazole] is sourced from PubChem (CID 157247611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).