(5aS,6S,8Z,9aS)-9a-benzyl-8-(hydroxymethylidene)-1,6-dimethyl-5,5a,6,9-tetrahydro-4H-benzo[g]indazol-7-one

C21H24N2O2 — CID 118291420

IUPAC(5aS,6S,8Z,9aS)-9a-benzyl-8-(hydroxymethylidene)-1,6-dimethyl-5,5a,6,9-tetrahydro-4H-benzo[g]indazol-7-one
SMILESC[C@@H]1C(=O)/C(=C\O)C[C@]2(Cc3ccccc3)c3c(cnn3C)CC[C@@H]12
InChIInChI=1S/C21H24N2O2/c1-14-18-9-8-16-12-22-23(2)20(16)21(18,11-17(13-24)19(14)25)10-15-6-4-3-5-7-15/h3-7,12-14,18,24H,8-11H2,1-2H3/b17-13-/t14-,18-,21-/m0/s1
InChIKeyTXDCMFPIEOLLJR-WBYPIRERSA-N
MW336.44 g/mol
LogP3.51
Rot. Bonds2

About (5aS,6S,8Z,9aS)-9a-benzyl-8-(hydroxymethylidene)-1,6-dimethyl-5,5a,6,9-tetrahydro-4H-benzo[g]indazol-7-one

(5aS,6S,8Z,9aS)-9a-benzyl-8-(hydroxymethylidene)-1,6-dimethyl-5,5a,6,9-tetrahydro-4H-benzo[g]indazol-7-one (PubChem CID 118291420) has the molecular formula C21H24N2O2 and a molecular weight of 336.44 g/mol. Its IUPAC name is (5aS,6S,8Z,9aS)-9a-benzyl-8-(hydroxymethylidene)-1,6-dimethyl-5,5a,6,9-tetrahydro-4H-benzo[g]indazol-7-one.

Molecular Properties

Compound Name(5aS,6S,8Z,9aS)-9a-benzyl-8-(hydroxymethylidene)-1,6-dimethyl-5,5a,6,9-tetrahydro-4H-benzo[g]indazol-7-one
PubChem CID118291420
Molecular FormulaC21H24N2O2
Molecular Weight336.44 g/mol
Exact Mass336.18
IUPAC Name(5aS,6S,8Z,9aS)-9a-benzyl-8-(hydroxymethylidene)-1,6-dimethyl-5,5a,6,9-tetrahydro-4H-benzo[g]indazol-7-one
SMILESC[C@@H]1C(=O)/C(=C\O)C[C@]2(Cc3ccccc3)c3c(cnn3C)CC[C@@H]12
InChIInChI=1S/C21H24N2O2/c1-14-18-9-8-16-12-22-23(2)20(16)21(18,11-17(13-24)19(14)25)10-15-6-4-3-5-7-15/h3-7,12-14,18,24H,8-11H2,1-2H3/b17-13-/t14-,18-,21-/m0/s1
InChIKeyTXDCMFPIEOLLJR-WBYPIRERSA-N
XLogP3.51
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.44
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_D(5)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5aS,6S,8Z,9aS)-9a-benzyl-8-(hydroxymethylidene)-1,6-dimethyl-5,5a,6,9-tetrahydro-4H-benzo[g]indazol-7-one?
The IUPAC name of (5aS,6S,8Z,9aS)-9a-benzyl-8-(hydroxymethylidene)-1,6-dimethyl-5,5a,6,9-tetrahydro-4H-benzo[g]indazol-7-one (CID 118291420) is (5aS,6S,8Z,9aS)-9a-benzyl-8-(hydroxymethylidene)-1,6-dimethyl-5,5a,6,9-tetrahydro-4H-benzo[g]indazol-7-one.
What is the SMILES notation for (5aS,6S,8Z,9aS)-9a-benzyl-8-(hydroxymethylidene)-1,6-dimethyl-5,5a,6,9-tetrahydro-4H-benzo[g]indazol-7-one?
The canonical SMILES for (5aS,6S,8Z,9aS)-9a-benzyl-8-(hydroxymethylidene)-1,6-dimethyl-5,5a,6,9-tetrahydro-4H-benzo[g]indazol-7-one is C[C@@H]1C(=O)/C(=C\O)C[C@]2(Cc3ccccc3)c3c(cnn3C)CC[C@@H]12.
What is the InChIKey of (5aS,6S,8Z,9aS)-9a-benzyl-8-(hydroxymethylidene)-1,6-dimethyl-5,5a,6,9-tetrahydro-4H-benzo[g]indazol-7-one?
The InChIKey is TXDCMFPIEOLLJR-WBYPIRERSA-N. The full InChI is InChI=1S/C21H24N2O2/c1-14-18-9-8-16-12-22-23(2)20(16)21(18,11-17(13-24)19(14)25)10-15-6-4-3-5-7-15/h3-7,12-14,18,24H,8-11H2,1-2H3/b17-13-/t14-,18-,21-/m0/s1.
What are the key properties of (5aS,6S,8Z,9aS)-9a-benzyl-8-(hydroxymethylidene)-1,6-dimethyl-5,5a,6,9-tetrahydro-4H-benzo[g]indazol-7-one?
(5aS,6S,8Z,9aS)-9a-benzyl-8-(hydroxymethylidene)-1,6-dimethyl-5,5a,6,9-tetrahydro-4H-benzo[g]indazol-7-one has a molecular weight of 336.44 g/mol, XLogP of 3.51, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5aS,6S,8Z,9aS)-9a-benzyl-8-(hydroxymethylidene)-1,6-dimethyl-5,5a,6,9-tetrahydro-4H-benzo[g]indazol-7-one is sourced from PubChem (CID 118291420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).