(4'aR,8'aS)-2'-benzyl-4'a-phenylspiro[1,3-dioxolane-2,6'-3,4,5,7,8,8a-hexahydro-1H-isoquinoline]

C24H29NO2 — CID 15811893

IUPAC(4'aR,8'aS)-2'-benzyl-4'a-phenylspiro[1,3-dioxolane-2,6'-3,4,5,7,8,8a-hexahydro-1H-isoquinoline]
SMILESc1ccc(CN2CC[C@@]3(c4ccccc4)CC4(CC[C@@H]3C2)OCCO4)cc1
InChIInChI=1S/C24H29NO2/c1-3-7-20(8-4-1)17-25-14-13-23(21-9-5-2-6-10-21)19-24(26-15-16-27-24)12-11-22(23)18-25/h1-10,22H,11-19H2/t22-,23+/m1/s1
InChIKeyGOKUVIMJTKQLAJ-PKTZIBPZSA-N
MW363.50 g/mol
LogP4.37
Rot. Bonds3

About (4'aR,8'aS)-2'-benzyl-4'a-phenylspiro[1,3-dioxolane-2,6'-3,4,5,7,8,8a-hexahydro-1H-isoquinoline]

(4'aR,8'aS)-2'-benzyl-4'a-phenylspiro[1,3-dioxolane-2,6'-3,4,5,7,8,8a-hexahydro-1H-isoquinoline] (PubChem CID 15811893) has the molecular formula C24H29NO2 and a molecular weight of 363.50 g/mol. Its IUPAC name is (4'aR,8'aS)-2'-benzyl-4'a-phenylspiro[1,3-dioxolane-2,6'-3,4,5,7,8,8a-hexahydro-1H-isoquinoline].

Molecular Properties

Compound Name(4'aR,8'aS)-2'-benzyl-4'a-phenylspiro[1,3-dioxolane-2,6'-3,4,5,7,8,8a-hexahydro-1H-isoquinoline]
PubChem CID15811893
Molecular FormulaC24H29NO2
Molecular Weight363.50 g/mol
Exact Mass363.22
IUPAC Name(4'aR,8'aS)-2'-benzyl-4'a-phenylspiro[1,3-dioxolane-2,6'-3,4,5,7,8,8a-hexahydro-1H-isoquinoline]
SMILESc1ccc(CN2CC[C@@]3(c4ccccc4)CC4(CC[C@@H]3C2)OCCO4)cc1
InChIInChI=1S/C24H29NO2/c1-3-7-20(8-4-1)17-25-14-13-23(21-9-5-2-6-10-21)19-24(26-15-16-27-24)12-11-22(23)18-25/h1-10,22H,11-19H2/t22-,23+/m1/s1
InChIKeyGOKUVIMJTKQLAJ-PKTZIBPZSA-N
XLogP4.37
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.50
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (4'aR,8'aS)-2'-benzyl-4'a-phenylspiro[1,3-dioxolane-2,6'-3,4,5,7,8,8a-hexahydro-1H-isoquinoline] with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4'aR,8'aS)-2'-benzyl-4'a-phenylspiro[1,3-dioxolane-2,6'-3,4,5,7,8,8a-hexahydro-1H-isoquinoline]?
The IUPAC name of (4'aR,8'aS)-2'-benzyl-4'a-phenylspiro[1,3-dioxolane-2,6'-3,4,5,7,8,8a-hexahydro-1H-isoquinoline] (CID 15811893) is (4'aR,8'aS)-2'-benzyl-4'a-phenylspiro[1,3-dioxolane-2,6'-3,4,5,7,8,8a-hexahydro-1H-isoquinoline].
What is the SMILES notation for (4'aR,8'aS)-2'-benzyl-4'a-phenylspiro[1,3-dioxolane-2,6'-3,4,5,7,8,8a-hexahydro-1H-isoquinoline]?
The canonical SMILES for (4'aR,8'aS)-2'-benzyl-4'a-phenylspiro[1,3-dioxolane-2,6'-3,4,5,7,8,8a-hexahydro-1H-isoquinoline] is c1ccc(CN2CC[C@@]3(c4ccccc4)CC4(CC[C@@H]3C2)OCCO4)cc1.
What is the InChIKey of (4'aR,8'aS)-2'-benzyl-4'a-phenylspiro[1,3-dioxolane-2,6'-3,4,5,7,8,8a-hexahydro-1H-isoquinoline]?
The InChIKey is GOKUVIMJTKQLAJ-PKTZIBPZSA-N. The full InChI is InChI=1S/C24H29NO2/c1-3-7-20(8-4-1)17-25-14-13-23(21-9-5-2-6-10-21)19-24(26-15-16-27-24)12-11-22(23)18-25/h1-10,22H,11-19H2/t22-,23+/m1/s1.
What are the key properties of (4'aR,8'aS)-2'-benzyl-4'a-phenylspiro[1,3-dioxolane-2,6'-3,4,5,7,8,8a-hexahydro-1H-isoquinoline]?
(4'aR,8'aS)-2'-benzyl-4'a-phenylspiro[1,3-dioxolane-2,6'-3,4,5,7,8,8a-hexahydro-1H-isoquinoline] has a molecular weight of 363.50 g/mol, XLogP of 4.37, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4'aR,8'aS)-2'-benzyl-4'a-phenylspiro[1,3-dioxolane-2,6'-3,4,5,7,8,8a-hexahydro-1H-isoquinoline] is sourced from PubChem (CID 15811893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).