(4R,4'aS,5R)-1'-benzyl-4,5-bis(ethenyl)-4'a-methylspiro[1,3-dioxolane-2,5'-4,6,7,8-tetrahydrobenzo[f]indazole]

C25H28N2O2 — CID 58713683

IUPAC(4R,4'aS,5R)-1'-benzyl-4,5-bis(ethenyl)-4'a-methylspiro[1,3-dioxolane-2,5'-4,6,7,8-tetrahydrobenzo[f]indazole]
SMILESC=C[C@H]1OC2(CCCC3=Cc4c(cnn4Cc4ccccc4)C[C@@]32C)O[C@@H]1C=C
InChIInChI=1S/C25H28N2O2/c1-4-22-23(5-2)29-25(28-22)13-9-12-20-14-21-19(15-24(20,25)3)16-26-27(21)17-18-10-7-6-8-11-18/h4-8,10-11,14,16,22-23H,1-2,9,12-13,15,17H2,3H3/t22-,23-,24+/m1/s1
InChIKeyFSJJIMIDOBSJGY-SMIHKQSGSA-N
MW388.51 g/mol
LogP4.91
Rot. Bonds4

About (4R,4'aS,5R)-1'-benzyl-4,5-bis(ethenyl)-4'a-methylspiro[1,3-dioxolane-2,5'-4,6,7,8-tetrahydrobenzo[f]indazole]

(4R,4'aS,5R)-1'-benzyl-4,5-bis(ethenyl)-4'a-methylspiro[1,3-dioxolane-2,5'-4,6,7,8-tetrahydrobenzo[f]indazole] (PubChem CID 58713683) has the molecular formula C25H28N2O2 and a molecular weight of 388.51 g/mol. Its IUPAC name is (4R,4'aS,5R)-1'-benzyl-4,5-bis(ethenyl)-4'a-methylspiro[1,3-dioxolane-2,5'-4,6,7,8-tetrahydrobenzo[f]indazole].

Molecular Properties

Compound Name(4R,4'aS,5R)-1'-benzyl-4,5-bis(ethenyl)-4'a-methylspiro[1,3-dioxolane-2,5'-4,6,7,8-tetrahydrobenzo[f]indazole]
PubChem CID58713683
Molecular FormulaC25H28N2O2
Molecular Weight388.51 g/mol
Exact Mass388.22
IUPAC Name(4R,4'aS,5R)-1'-benzyl-4,5-bis(ethenyl)-4'a-methylspiro[1,3-dioxolane-2,5'-4,6,7,8-tetrahydrobenzo[f]indazole]
SMILESC=C[C@H]1OC2(CCCC3=Cc4c(cnn4Cc4ccccc4)C[C@@]32C)O[C@@H]1C=C
InChIInChI=1S/C25H28N2O2/c1-4-22-23(5-2)29-25(28-22)13-9-12-20-14-21-19(15-24(20,25)3)16-26-27(21)17-18-10-7-6-8-11-18/h4-8,10-11,14,16,22-23H,1-2,9,12-13,15,17H2,3H3/t22-,23-,24+/m1/s1
InChIKeyFSJJIMIDOBSJGY-SMIHKQSGSA-N
XLogP4.91
TPSA36.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.51
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4R,4'aS,5R)-1'-benzyl-4,5-bis(ethenyl)-4'a-methylspiro[1,3-dioxolane-2,5'-4,6,7,8-tetrahydrobenzo[f]indazole]?
The IUPAC name of (4R,4'aS,5R)-1'-benzyl-4,5-bis(ethenyl)-4'a-methylspiro[1,3-dioxolane-2,5'-4,6,7,8-tetrahydrobenzo[f]indazole] (CID 58713683) is (4R,4'aS,5R)-1'-benzyl-4,5-bis(ethenyl)-4'a-methylspiro[1,3-dioxolane-2,5'-4,6,7,8-tetrahydrobenzo[f]indazole].
What is the SMILES notation for (4R,4'aS,5R)-1'-benzyl-4,5-bis(ethenyl)-4'a-methylspiro[1,3-dioxolane-2,5'-4,6,7,8-tetrahydrobenzo[f]indazole]?
The canonical SMILES for (4R,4'aS,5R)-1'-benzyl-4,5-bis(ethenyl)-4'a-methylspiro[1,3-dioxolane-2,5'-4,6,7,8-tetrahydrobenzo[f]indazole] is C=C[C@H]1OC2(CCCC3=Cc4c(cnn4Cc4ccccc4)C[C@@]32C)O[C@@H]1C=C.
What is the InChIKey of (4R,4'aS,5R)-1'-benzyl-4,5-bis(ethenyl)-4'a-methylspiro[1,3-dioxolane-2,5'-4,6,7,8-tetrahydrobenzo[f]indazole]?
The InChIKey is FSJJIMIDOBSJGY-SMIHKQSGSA-N. The full InChI is InChI=1S/C25H28N2O2/c1-4-22-23(5-2)29-25(28-22)13-9-12-20-14-21-19(15-24(20,25)3)16-26-27(21)17-18-10-7-6-8-11-18/h4-8,10-11,14,16,22-23H,1-2,9,12-13,15,17H2,3H3/t22-,23-,24+/m1/s1.
What are the key properties of (4R,4'aS,5R)-1'-benzyl-4,5-bis(ethenyl)-4'a-methylspiro[1,3-dioxolane-2,5'-4,6,7,8-tetrahydrobenzo[f]indazole]?
(4R,4'aS,5R)-1'-benzyl-4,5-bis(ethenyl)-4'a-methylspiro[1,3-dioxolane-2,5'-4,6,7,8-tetrahydrobenzo[f]indazole] has a molecular weight of 388.51 g/mol, XLogP of 4.91, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,4'aS,5R)-1'-benzyl-4,5-bis(ethenyl)-4'a-methylspiro[1,3-dioxolane-2,5'-4,6,7,8-tetrahydrobenzo[f]indazole] is sourced from PubChem (CID 58713683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).