(5'aS,6'S,9'aS)-2',6',9'a-trimethyl-3'-phenylspiro[1,3-dioxolane-2,7'-4,5,5a,6,8,9-hexahydrobenzo[e]benzimidazole]

C22H28N2O2 — CID 134486029

IUPAC(5'aS,6'S,9'aS)-2',6',9'a-trimethyl-3'-phenylspiro[1,3-dioxolane-2,7'-4,5,5a,6,8,9-hexahydrobenzo[e]benzimidazole]
SMILESCc1nc2c(n1-c1ccccc1)CC[C@H]1[C@H](C)C3(CC[C@]21C)OCCO3
InChIInChI=1S/C22H28N2O2/c1-15-18-9-10-19-20(21(18,3)11-12-22(15)25-13-14-26-22)23-16(2)24(19)17-7-5-4-6-8-17/h4-8,15,18H,9-14H2,1-3H3/t15-,18-,21-/m0/s1
InChIKeyJQBXLUNRWOMBHR-XERREHJYSA-N
MW352.48 g/mol
LogP4.17
Rot. Bonds1

About (5'aS,6'S,9'aS)-2',6',9'a-trimethyl-3'-phenylspiro[1,3-dioxolane-2,7'-4,5,5a,6,8,9-hexahydrobenzo[e]benzimidazole]

(5'aS,6'S,9'aS)-2',6',9'a-trimethyl-3'-phenylspiro[1,3-dioxolane-2,7'-4,5,5a,6,8,9-hexahydrobenzo[e]benzimidazole] (PubChem CID 134486029) has the molecular formula C22H28N2O2 and a molecular weight of 352.48 g/mol. Its IUPAC name is (5'aS,6'S,9'aS)-2',6',9'a-trimethyl-3'-phenylspiro[1,3-dioxolane-2,7'-4,5,5a,6,8,9-hexahydrobenzo[e]benzimidazole].

Molecular Properties

Compound Name(5'aS,6'S,9'aS)-2',6',9'a-trimethyl-3'-phenylspiro[1,3-dioxolane-2,7'-4,5,5a,6,8,9-hexahydrobenzo[e]benzimidazole]
PubChem CID134486029
Molecular FormulaC22H28N2O2
Molecular Weight352.48 g/mol
Exact Mass352.22
IUPAC Name(5'aS,6'S,9'aS)-2',6',9'a-trimethyl-3'-phenylspiro[1,3-dioxolane-2,7'-4,5,5a,6,8,9-hexahydrobenzo[e]benzimidazole]
SMILESCc1nc2c(n1-c1ccccc1)CC[C@H]1[C@H](C)C3(CC[C@]21C)OCCO3
InChIInChI=1S/C22H28N2O2/c1-15-18-9-10-19-20(21(18,3)11-12-22(15)25-13-14-26-22)23-16(2)24(19)17-7-5-4-6-8-17/h4-8,15,18H,9-14H2,1-3H3/t15-,18-,21-/m0/s1
InChIKeyJQBXLUNRWOMBHR-XERREHJYSA-N
XLogP4.17
TPSA36.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.48
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (5'aS,6'S,9'aS)-2',6',9'a-trimethyl-3'-phenylspiro[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'aS,6'S,9'aS)-2',6',9'a-trimethyl-3'-phenylspiro[1,3-dioxolane-2,7'-4,5,5a,6,8,9-hexahydrobenzo[e]benzimidazole]?
The IUPAC name of (5'aS,6'S,9'aS)-2',6',9'a-trimethyl-3'-phenylspiro[1,3-dioxolane-2,7'-4,5,5a,6,8,9-hexahydrobenzo[e]benzimidazole] (CID 134486029) is (5'aS,6'S,9'aS)-2',6',9'a-trimethyl-3'-phenylspiro[1,3-dioxolane-2,7'-4,5,5a,6,8,9-hexahydrobenzo[e]benzimidazole].
What is the SMILES notation for (5'aS,6'S,9'aS)-2',6',9'a-trimethyl-3'-phenylspiro[1,3-dioxolane-2,7'-4,5,5a,6,8,9-hexahydrobenzo[e]benzimidazole]?
The canonical SMILES for (5'aS,6'S,9'aS)-2',6',9'a-trimethyl-3'-phenylspiro[1,3-dioxolane-2,7'-4,5,5a,6,8,9-hexahydrobenzo[e]benzimidazole] is Cc1nc2c(n1-c1ccccc1)CC[C@H]1[C@H](C)C3(CC[C@]21C)OCCO3.
What is the InChIKey of (5'aS,6'S,9'aS)-2',6',9'a-trimethyl-3'-phenylspiro[1,3-dioxolane-2,7'-4,5,5a,6,8,9-hexahydrobenzo[e]benzimidazole]?
The InChIKey is JQBXLUNRWOMBHR-XERREHJYSA-N. The full InChI is InChI=1S/C22H28N2O2/c1-15-18-9-10-19-20(21(18,3)11-12-22(15)25-13-14-26-22)23-16(2)24(19)17-7-5-4-6-8-17/h4-8,15,18H,9-14H2,1-3H3/t15-,18-,21-/m0/s1.
What are the key properties of (5'aS,6'S,9'aS)-2',6',9'a-trimethyl-3'-phenylspiro[1,3-dioxolane-2,7'-4,5,5a,6,8,9-hexahydrobenzo[e]benzimidazole]?
(5'aS,6'S,9'aS)-2',6',9'a-trimethyl-3'-phenylspiro[1,3-dioxolane-2,7'-4,5,5a,6,8,9-hexahydrobenzo[e]benzimidazole] has a molecular weight of 352.48 g/mol, XLogP of 4.17, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5'aS,6'S,9'aS)-2',6',9'a-trimethyl-3'-phenylspiro[1,3-dioxolane-2,7'-4,5,5a,6,8,9-hexahydrobenzo[e]benzimidazole] is sourced from PubChem (CID 134486029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).