(4'aS,5'S)-5'-methyl-8'a-phenyl-2'-propan-2-ylspiro[1,3-dioxolane-2,6'-3,4,4a,5,7,8-hexahydroisoquinoline]-1'-one

C21H29NO3 — CID 135194583

IUPAC(4'aS,5'S)-5'-methyl-8'a-phenyl-2'-propan-2-ylspiro[1,3-dioxolane-2,6'-3,4,4a,5,7,8-hexahydroisoquinoline]-1'-one
SMILESCC(C)N1CC[C@H]2[C@H](C)C3(CCC2(c2ccccc2)C1=O)OCCO3
InChIInChI=1S/C21H29NO3/c1-15(2)22-12-9-18-16(3)21(24-13-14-25-21)11-10-20(18,19(22)23)17-7-5-4-6-8-17/h4-8,15-16,18H,9-14H2,1-3H3/t16-,18-,20?/m0/s1
InChIKeyCAUOYUFHSVNEDN-WWKKGYIRSA-N
MW343.47 g/mol
LogP3.35
Rot. Bonds2

About (4'aS,5'S)-5'-methyl-8'a-phenyl-2'-propan-2-ylspiro[1,3-dioxolane-2,6'-3,4,4a,5,7,8-hexahydroisoquinoline]-1'-one

(4'aS,5'S)-5'-methyl-8'a-phenyl-2'-propan-2-ylspiro[1,3-dioxolane-2,6'-3,4,4a,5,7,8-hexahydroisoquinoline]-1'-one (PubChem CID 135194583) has the molecular formula C21H29NO3 and a molecular weight of 343.47 g/mol. Its IUPAC name is (4'aS,5'S)-5'-methyl-8'a-phenyl-2'-propan-2-ylspiro[1,3-dioxolane-2,6'-3,4,4a,5,7,8-hexahydroisoquinoline]-1'-one.

Molecular Properties

Compound Name(4'aS,5'S)-5'-methyl-8'a-phenyl-2'-propan-2-ylspiro[1,3-dioxolane-2,6'-3,4,4a,5,7,8-hexahydroisoquinoline]-1'-one
PubChem CID135194583
Molecular FormulaC21H29NO3
Molecular Weight343.47 g/mol
Exact Mass343.21
IUPAC Name(4'aS,5'S)-5'-methyl-8'a-phenyl-2'-propan-2-ylspiro[1,3-dioxolane-2,6'-3,4,4a,5,7,8-hexahydroisoquinoline]-1'-one
SMILESCC(C)N1CC[C@H]2[C@H](C)C3(CCC2(c2ccccc2)C1=O)OCCO3
InChIInChI=1S/C21H29NO3/c1-15(2)22-12-9-18-16(3)21(24-13-14-25-21)11-10-20(18,19(22)23)17-7-5-4-6-8-17/h4-8,15-16,18H,9-14H2,1-3H3/t16-,18-,20?/m0/s1
InChIKeyCAUOYUFHSVNEDN-WWKKGYIRSA-N
XLogP3.35
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.47
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (4'aS,5'S)-5'-methyl-8'a-phenyl-2'-propan-2-ylspiro[1,3-dioxolane-2,6'-3,4,4a,5,7,8-hexahydroisoquinoline]-1'-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4'aS,5'S)-5'-methyl-8'a-phenyl-2'-propan-2-ylspiro[1,3-dioxolane-2,6'-3,4,4a,5,7,8-hexahydroisoquinoline]-1'-one?
The IUPAC name of (4'aS,5'S)-5'-methyl-8'a-phenyl-2'-propan-2-ylspiro[1,3-dioxolane-2,6'-3,4,4a,5,7,8-hexahydroisoquinoline]-1'-one (CID 135194583) is (4'aS,5'S)-5'-methyl-8'a-phenyl-2'-propan-2-ylspiro[1,3-dioxolane-2,6'-3,4,4a,5,7,8-hexahydroisoquinoline]-1'-one.
What is the SMILES notation for (4'aS,5'S)-5'-methyl-8'a-phenyl-2'-propan-2-ylspiro[1,3-dioxolane-2,6'-3,4,4a,5,7,8-hexahydroisoquinoline]-1'-one?
The canonical SMILES for (4'aS,5'S)-5'-methyl-8'a-phenyl-2'-propan-2-ylspiro[1,3-dioxolane-2,6'-3,4,4a,5,7,8-hexahydroisoquinoline]-1'-one is CC(C)N1CC[C@H]2[C@H](C)C3(CCC2(c2ccccc2)C1=O)OCCO3.
What is the InChIKey of (4'aS,5'S)-5'-methyl-8'a-phenyl-2'-propan-2-ylspiro[1,3-dioxolane-2,6'-3,4,4a,5,7,8-hexahydroisoquinoline]-1'-one?
The InChIKey is CAUOYUFHSVNEDN-WWKKGYIRSA-N. The full InChI is InChI=1S/C21H29NO3/c1-15(2)22-12-9-18-16(3)21(24-13-14-25-21)11-10-20(18,19(22)23)17-7-5-4-6-8-17/h4-8,15-16,18H,9-14H2,1-3H3/t16-,18-,20?/m0/s1.
What are the key properties of (4'aS,5'S)-5'-methyl-8'a-phenyl-2'-propan-2-ylspiro[1,3-dioxolane-2,6'-3,4,4a,5,7,8-hexahydroisoquinoline]-1'-one?
(4'aS,5'S)-5'-methyl-8'a-phenyl-2'-propan-2-ylspiro[1,3-dioxolane-2,6'-3,4,4a,5,7,8-hexahydroisoquinoline]-1'-one has a molecular weight of 343.47 g/mol, XLogP of 3.35, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4'aS,5'S)-5'-methyl-8'a-phenyl-2'-propan-2-ylspiro[1,3-dioxolane-2,6'-3,4,4a,5,7,8-hexahydroisoquinoline]-1'-one is sourced from PubChem (CID 135194583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).