(2S,4S,4'aS)-4-ethenyl-4'a-methyl-1'-(4-methylphenyl)spiro[1,3-dioxolane-2,5'-4,6,7,8-tetrahydrobenzo[f]indazole]

C23H26N2O2 — CID 142958540

IUPAC(2S,4S,4'aS)-4-ethenyl-4'a-methyl-1'-(4-methylphenyl)spiro[1,3-dioxolane-2,5'-4,6,7,8-tetrahydrobenzo[f]indazole]
SMILESC=C[C@H]1CO[C@@]2(CCCC3=Cc4c(cnn4-c4ccc(C)cc4)C[C@@]32C)O1
InChIInChI=1S/C23H26N2O2/c1-4-20-15-26-23(27-20)11-5-6-18-12-21-17(13-22(18,23)3)14-24-25(21)19-9-7-16(2)8-10-19/h4,7-10,12,14,20H,1,5-6,11,13,15H2,2-3H3/t20-,22-,23-/m0/s1
InChIKeyUFRSWLOCGXGDJC-PMVMPFDFSA-N
MW362.47 g/mol
LogP4.61
Rot. Bonds2

About (2S,4S,4'aS)-4-ethenyl-4'a-methyl-1'-(4-methylphenyl)spiro[1,3-dioxolane-2,5'-4,6,7,8-tetrahydrobenzo[f]indazole]

(2S,4S,4'aS)-4-ethenyl-4'a-methyl-1'-(4-methylphenyl)spiro[1,3-dioxolane-2,5'-4,6,7,8-tetrahydrobenzo[f]indazole] (PubChem CID 142958540) has the molecular formula C23H26N2O2 and a molecular weight of 362.47 g/mol. Its IUPAC name is (2S,4S,4'aS)-4-ethenyl-4'a-methyl-1'-(4-methylphenyl)spiro[1,3-dioxolane-2,5'-4,6,7,8-tetrahydrobenzo[f]indazole].

Molecular Properties

Compound Name(2S,4S,4'aS)-4-ethenyl-4'a-methyl-1'-(4-methylphenyl)spiro[1,3-dioxolane-2,5'-4,6,7,8-tetrahydrobenzo[f]indazole]
PubChem CID142958540
Molecular FormulaC23H26N2O2
Molecular Weight362.47 g/mol
Exact Mass362.20
IUPAC Name(2S,4S,4'aS)-4-ethenyl-4'a-methyl-1'-(4-methylphenyl)spiro[1,3-dioxolane-2,5'-4,6,7,8-tetrahydrobenzo[f]indazole]
SMILESC=C[C@H]1CO[C@@]2(CCCC3=Cc4c(cnn4-c4ccc(C)cc4)C[C@@]32C)O1
InChIInChI=1S/C23H26N2O2/c1-4-20-15-26-23(27-20)11-5-6-18-12-21-17(13-22(18,23)3)14-24-25(21)19-9-7-16(2)8-10-19/h4,7-10,12,14,20H,1,5-6,11,13,15H2,2-3H3/t20-,22-,23-/m0/s1
InChIKeyUFRSWLOCGXGDJC-PMVMPFDFSA-N
XLogP4.61
TPSA36.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.47
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S,4R,4'aS)-4-ethenyl-1'-(4-fluorophenyl)-4'a-methylspiro[1,3-dioxolane-2,5'-6,7-dihydro-4H-cyclopenta[f]indazole]
CID 11302609
(4R,4'aS,5R)-4,5-bis(ethenyl)-4'a-methyl-1'-pyridin-4-ylspiro[1,3-dioxolane-2,5'-4,6,7,8-tetrahydrobenzo[f]indazole]
CID 11337835
methanol;4-(methoxymethyl)-4'a-methyl-1'-(4-methylphenyl)spiro[1,3-dioxolane-2,5'-6,7-dihydro-4H-cyclopenta[f]indazole]
CID 142958404
4,4'a-dimethyl-1'-(4-methylphenyl)spiro[1,3-dioxane-2,5'-6,7-dihydro-4H-cyclopenta[f]indazole];ethane
CID 142958453
(4R,5R)-4-ethenyl-4'a,5-dimethyl-1'-phenylspiro[1,3-dioxolane-2,5'-4,6,7,8-tetrahydrobenzo[f]indazole]
CID 142958426
(4'aS)-1'-(4-fluorophenyl)-4'a-methylspiro[1,3-dioxane-2,5'-4,6,7,8-tetrahydrobenzo[f]indazole]
CID 58713755
4,5-bis(ethenyl)-1'-(4-fluorophenyl)-4'a-methylspiro[1,3-dioxolane-2,5'-6,7-dihydro-4H-cyclopenta[f]indazole]
CID 75019941
1'-(4-fluorophenyl)-4,4'a,6-trimethylspiro[1,3-dioxane-2,5'-4,6,7,8-tetrahydrobenzo[f]indazole]
CID 75019977
(3aR,4'aS,7aR)-1'-(4-fluorophenyl)-4'a-methylspiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,5'-4,6,7,8-tetrahydrobenzo[f]indazole];(3aS,4'aS,7aR)-1'-(4-fluorophenyl)-4'a-methylspiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,5'-4,6,7,8-tetrahydrobenzo[f]indazole];(3aS,4'aS,6aR)-1'-(4-fluorophenyl)-4'a-methylspiro[4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-2,5'-4,6,7,8-tetrahydrobenzo[f]indazole];(3aS,6aR)-1'-(4-fluorophenyl)-4'a-methylspiro[4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-2,5'-4,6,7,8-tetrahydrobenzo[f]indazole]
CID 160972508
(4S,4'aS,6S)-1'-(4-fluorophenyl)-4,4'a,6-trimethylspiro[1,3-dioxane-2,5'-4,6,7,8-tetrahydrobenzo[f]indazole]
CID 58713719
(4'aS)-1'-(4-fluorophenyl)-4-(methoxymethyl)-4'a-methylspiro[1,3-dioxolane-2,5'-6,7-dihydro-4H-cyclopenta[f]indazole];ethane
CID 142958485
(4S,4'aS,5R)-1'-(4-fluorophenyl)-4,4'a,5-trimethylspiro[1,3-dioxolane-2,5'-6,7-dihydro-4H-cyclopenta[f]indazole]
CID 58713710

Frequently Asked Questions

What is the IUPAC name of (2S,4S,4'aS)-4-ethenyl-4'a-methyl-1'-(4-methylphenyl)spiro[1,3-dioxolane-2,5'-4,6,7,8-tetrahydrobenzo[f]indazole]?
The IUPAC name of (2S,4S,4'aS)-4-ethenyl-4'a-methyl-1'-(4-methylphenyl)spiro[1,3-dioxolane-2,5'-4,6,7,8-tetrahydrobenzo[f]indazole] (CID 142958540) is (2S,4S,4'aS)-4-ethenyl-4'a-methyl-1'-(4-methylphenyl)spiro[1,3-dioxolane-2,5'-4,6,7,8-tetrahydrobenzo[f]indazole].
What is the SMILES notation for (2S,4S,4'aS)-4-ethenyl-4'a-methyl-1'-(4-methylphenyl)spiro[1,3-dioxolane-2,5'-4,6,7,8-tetrahydrobenzo[f]indazole]?
The canonical SMILES for (2S,4S,4'aS)-4-ethenyl-4'a-methyl-1'-(4-methylphenyl)spiro[1,3-dioxolane-2,5'-4,6,7,8-tetrahydrobenzo[f]indazole] is C=C[C@H]1CO[C@@]2(CCCC3=Cc4c(cnn4-c4ccc(C)cc4)C[C@@]32C)O1.
What is the InChIKey of (2S,4S,4'aS)-4-ethenyl-4'a-methyl-1'-(4-methylphenyl)spiro[1,3-dioxolane-2,5'-4,6,7,8-tetrahydrobenzo[f]indazole]?
The InChIKey is UFRSWLOCGXGDJC-PMVMPFDFSA-N. The full InChI is InChI=1S/C23H26N2O2/c1-4-20-15-26-23(27-20)11-5-6-18-12-21-17(13-22(18,23)3)14-24-25(21)19-9-7-16(2)8-10-19/h4,7-10,12,14,20H,1,5-6,11,13,15H2,2-3H3/t20-,22-,23-/m0/s1.
What are the key properties of (2S,4S,4'aS)-4-ethenyl-4'a-methyl-1'-(4-methylphenyl)spiro[1,3-dioxolane-2,5'-4,6,7,8-tetrahydrobenzo[f]indazole]?
(2S,4S,4'aS)-4-ethenyl-4'a-methyl-1'-(4-methylphenyl)spiro[1,3-dioxolane-2,5'-4,6,7,8-tetrahydrobenzo[f]indazole] has a molecular weight of 362.47 g/mol, XLogP of 4.61, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S,4'aS)-4-ethenyl-4'a-methyl-1'-(4-methylphenyl)spiro[1,3-dioxolane-2,5'-4,6,7,8-tetrahydrobenzo[f]indazole] is sourced from PubChem (CID 142958540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).