(5aR,9aS)-2,6,6,9a-tetramethyl-3-methylidene-1,4,5,5a,8,9-hexahydrobenzo[g]indazol-7-one

C16H24N2O — CID 167632082

IUPAC(5aR,9aS)-2,6,6,9a-tetramethyl-3-methylidene-1,4,5,5a,8,9-hexahydrobenzo[g]indazol-7-one
SMILESC=C1C2=C(NN1C)[C@@]1(C)CCC(=O)C(C)(C)[C@@H]1CC2
InChIInChI=1S/C16H24N2O/c1-10-11-6-7-12-15(2,3)13(19)8-9-16(12,4)14(11)17-18(10)5/h12,17H,1,6-9H2,2-5H3/t12-,16-/m0/s1
InChIKeyYROTXRXNQCRNLS-LRDDRELGSA-N
MW260.38 g/mol
LogP3.01
Rot. Bonds

About (5aR,9aS)-2,6,6,9a-tetramethyl-3-methylidene-1,4,5,5a,8,9-hexahydrobenzo[g]indazol-7-one

(5aR,9aS)-2,6,6,9a-tetramethyl-3-methylidene-1,4,5,5a,8,9-hexahydrobenzo[g]indazol-7-one (PubChem CID 167632082) has the molecular formula C16H24N2O and a molecular weight of 260.38 g/mol. Its IUPAC name is (5aR,9aS)-2,6,6,9a-tetramethyl-3-methylidene-1,4,5,5a,8,9-hexahydrobenzo[g]indazol-7-one.

Molecular Properties

Compound Name(5aR,9aS)-2,6,6,9a-tetramethyl-3-methylidene-1,4,5,5a,8,9-hexahydrobenzo[g]indazol-7-one
PubChem CID167632082
Molecular FormulaC16H24N2O
Molecular Weight260.38 g/mol
Exact Mass260.19
IUPAC Name(5aR,9aS)-2,6,6,9a-tetramethyl-3-methylidene-1,4,5,5a,8,9-hexahydrobenzo[g]indazol-7-one
SMILESC=C1C2=C(NN1C)[C@@]1(C)CCC(=O)C(C)(C)[C@@H]1CC2
InChIInChI=1S/C16H24N2O/c1-10-11-6-7-12-15(2,3)13(19)8-9-16(12,4)14(11)17-18(10)5/h12,17H,1,6-9H2,2-5H3/t12-,16-/m0/s1
InChIKeyYROTXRXNQCRNLS-LRDDRELGSA-N
XLogP3.01
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.38
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S,3R,4R,4bS,8aR)-2-ethenyl-3,4-dihydroxy-2,4b,8,8-tetramethyl-4,5,6,8a,9,10-hexahydro-3H-phenanthrene-1,7-dione
CID 162917366
2-ethenyl-3,4-dihydroxy-2,4b,8,8-tetramethyl-4,5,6,8a,9,10-hexahydro-3H-phenanthrene-1,7-dione
CID 162917365
(4bS)-4b,8,8-trimethyl-2-propan-2-yl-6,8a,9,10-tetrahydro-5H-phenanthrene-1,4,7-trione
CID 15450099
(4aR,10aR)-6-hydroxy-1,1,4a-trimethyl-7-propan-2-yl-4,9,10,10a-tetrahydro-3H-phenanthren-2-one
CID 163065985
(4aS,10aR)-8-ethyl-1,1,4a,7-tetramethyl-4,9,10,10a-tetrahydro-3H-phenanthren-2-one
CID 162820599
(1aR,4aS,8aR)-5,5-dimethyl-1a,3,4,4a,7,8-hexahydro-1H-cyclopropa[j]naphthalene-2,6-dione
CID 23631696
(4aS,8R,10aR)-8-hydroxy-1,1,4a,8a-tetramethyl-3,4,6,7,8,9,10,10a-octahydrophenanthren-2-one
CID 70672762
(4aR,7S,8aS,10aS)-7-ethenyl-1,1,4a,7-tetramethyl-3,4,6,8,8a,9,10,10a-octahydrophenanthren-2-one
CID 101438013
6-methoxy-1,1,4a-trimethyl-7-propan-2-yl-4,9,10,10a-tetrahydro-3H-phenanthren-2-one
CID 628775
8a-(hydroxymethyl)-1,1,4a-trimethyl-3,4,6,7,8,9,10,10a-octahydrophenanthren-2-one
CID 59826471
(4aS,8aS,10aR)-8a-(hydroxymethyl)-1,1,4a-trimethyl-3,4,6,7,8,9,10,10a-octahydrophenanthren-2-one
CID 11507370
(4aR,10aS)-6-hydroxy-7-methoxy-1,1,4a-trimethyl-4,9,10,10a-tetrahydro-3H-phenanthren-2-one
CID 23643424

Frequently Asked Questions

What is the IUPAC name of (5aR,9aS)-2,6,6,9a-tetramethyl-3-methylidene-1,4,5,5a,8,9-hexahydrobenzo[g]indazol-7-one?
The IUPAC name of (5aR,9aS)-2,6,6,9a-tetramethyl-3-methylidene-1,4,5,5a,8,9-hexahydrobenzo[g]indazol-7-one (CID 167632082) is (5aR,9aS)-2,6,6,9a-tetramethyl-3-methylidene-1,4,5,5a,8,9-hexahydrobenzo[g]indazol-7-one.
What is the SMILES notation for (5aR,9aS)-2,6,6,9a-tetramethyl-3-methylidene-1,4,5,5a,8,9-hexahydrobenzo[g]indazol-7-one?
The canonical SMILES for (5aR,9aS)-2,6,6,9a-tetramethyl-3-methylidene-1,4,5,5a,8,9-hexahydrobenzo[g]indazol-7-one is C=C1C2=C(NN1C)[C@@]1(C)CCC(=O)C(C)(C)[C@@H]1CC2.
What is the InChIKey of (5aR,9aS)-2,6,6,9a-tetramethyl-3-methylidene-1,4,5,5a,8,9-hexahydrobenzo[g]indazol-7-one?
The InChIKey is YROTXRXNQCRNLS-LRDDRELGSA-N. The full InChI is InChI=1S/C16H24N2O/c1-10-11-6-7-12-15(2,3)13(19)8-9-16(12,4)14(11)17-18(10)5/h12,17H,1,6-9H2,2-5H3/t12-,16-/m0/s1.
What are the key properties of (5aR,9aS)-2,6,6,9a-tetramethyl-3-methylidene-1,4,5,5a,8,9-hexahydrobenzo[g]indazol-7-one?
(5aR,9aS)-2,6,6,9a-tetramethyl-3-methylidene-1,4,5,5a,8,9-hexahydrobenzo[g]indazol-7-one has a molecular weight of 260.38 g/mol, XLogP of 3.01, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5aR,9aS)-2,6,6,9a-tetramethyl-3-methylidene-1,4,5,5a,8,9-hexahydrobenzo[g]indazol-7-one is sourced from PubChem (CID 167632082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).