[(5S,6S)-5-[(1aS,3aS,6aR)-6b-(hydroxymethyl)-3a-methyl-4-methylidene-1,2,3,5,6,6a-hexahydrocyclopropa[e]inden-1a-yl]-5-methyl-1,4,6,7-tetrahydroindazol-6-yl]methanol

C22H32N2O2 — CID 138613229

IUPAC[(5S,6S)-5-[(1aS,3aS,6aR)-6b-(hydroxymethyl)-3a-methyl-4-methylidene-1,2,3,5,6,6a-hexahydrocyclopropa[e]inden-1a-yl]-5-methyl-1,4,6,7-tetrahydroindazol-6-yl]methanol
SMILESC=C1CC[C@H]2C3(CO)C[C@]3([C@@]3(C)Cc4cn[nH]c4C[C@@H]3CO)CC[C@]12C
InChIInChI=1S/C22H32N2O2/c1-14-4-5-18-19(14,2)6-7-22(12-21(18,22)13-26)20(3)9-15-10-23-24-17(15)8-16(20)11-25/h10,16,18,25-26H,1,4-9,11-13H2,2-3H3,(H,23,24)/t16-,18-,19-,20+,21?,22+/m1/s1
InChIKeyYCNIPELUDYFVCC-ZCTOMDOVSA-N
MW356.51 g/mol
LogP3.26
Rot. Bonds3

About [(5S,6S)-5-[(1aS,3aS,6aR)-6b-(hydroxymethyl)-3a-methyl-4-methylidene-1,2,3,5,6,6a-hexahydrocyclopropa[e]inden-1a-yl]-5-methyl-1,4,6,7-tetrahydroindazol-6-yl]methanol

[(5S,6S)-5-[(1aS,3aS,6aR)-6b-(hydroxymethyl)-3a-methyl-4-methylidene-1,2,3,5,6,6a-hexahydrocyclopropa[e]inden-1a-yl]-5-methyl-1,4,6,7-tetrahydroindazol-6-yl]methanol (PubChem CID 138613229) has the molecular formula C22H32N2O2 and a molecular weight of 356.51 g/mol. Its IUPAC name is [(5S,6S)-5-[(1aS,3aS,6aR)-6b-(hydroxymethyl)-3a-methyl-4-methylidene-1,2,3,5,6,6a-hexahydrocyclopropa[e]inden-1a-yl]-5-methyl-1,4,6,7-tetrahydroindazol-6-yl]methanol.

Molecular Properties

Compound Name[(5S,6S)-5-[(1aS,3aS,6aR)-6b-(hydroxymethyl)-3a-methyl-4-methylidene-1,2,3,5,6,6a-hexahydrocyclopropa[e]inden-1a-yl]-5-methyl-1,4,6,7-tetrahydroindazol-6-yl]methanol
PubChem CID138613229
Molecular FormulaC22H32N2O2
Molecular Weight356.51 g/mol
Exact Mass356.25
IUPAC Name[(5S,6S)-5-[(1aS,3aS,6aR)-6b-(hydroxymethyl)-3a-methyl-4-methylidene-1,2,3,5,6,6a-hexahydrocyclopropa[e]inden-1a-yl]-5-methyl-1,4,6,7-tetrahydroindazol-6-yl]methanol
SMILESC=C1CC[C@H]2C3(CO)C[C@]3([C@@]3(C)Cc4cn[nH]c4C[C@@H]3CO)CC[C@]12C
InChIInChI=1S/C22H32N2O2/c1-14-4-5-18-19(14,2)6-7-22(12-21(18,22)13-26)20(3)9-15-10-23-24-17(15)8-16(20)11-25/h10,16,18,25-26H,1,4-9,11-13H2,2-3H3,(H,23,24)/t16-,18-,19-,20+,21?,22+/m1/s1
InChIKeyYCNIPELUDYFVCC-ZCTOMDOVSA-N
XLogP3.26
TPSA69.14 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.51
LogP ≤ 53.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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 [(5S,6S)-5-[(1aS,3aS,6aR)-6b-(hydroxymethyl)-3a-methyl-4-methylidene-1,2,3,5,6,6a-hexahydrocyclopropa[e]inden-1a-yl]-5-methyl-1,4,6,7-tetrahydroindazol-6-yl]methanol?
The IUPAC name of [(5S,6S)-5-[(1aS,3aS,6aR)-6b-(hydroxymethyl)-3a-methyl-4-methylidene-1,2,3,5,6,6a-hexahydrocyclopropa[e]inden-1a-yl]-5-methyl-1,4,6,7-tetrahydroindazol-6-yl]methanol (CID 138613229) is [(5S,6S)-5-[(1aS,3aS,6aR)-6b-(hydroxymethyl)-3a-methyl-4-methylidene-1,2,3,5,6,6a-hexahydrocyclopropa[e]inden-1a-yl]-5-methyl-1,4,6,7-tetrahydroindazol-6-yl]methanol.
What is the SMILES notation for [(5S,6S)-5-[(1aS,3aS,6aR)-6b-(hydroxymethyl)-3a-methyl-4-methylidene-1,2,3,5,6,6a-hexahydrocyclopropa[e]inden-1a-yl]-5-methyl-1,4,6,7-tetrahydroindazol-6-yl]methanol?
The canonical SMILES for [(5S,6S)-5-[(1aS,3aS,6aR)-6b-(hydroxymethyl)-3a-methyl-4-methylidene-1,2,3,5,6,6a-hexahydrocyclopropa[e]inden-1a-yl]-5-methyl-1,4,6,7-tetrahydroindazol-6-yl]methanol is C=C1CC[C@H]2C3(CO)C[C@]3([C@@]3(C)Cc4cn[nH]c4C[C@@H]3CO)CC[C@]12C.
What is the InChIKey of [(5S,6S)-5-[(1aS,3aS,6aR)-6b-(hydroxymethyl)-3a-methyl-4-methylidene-1,2,3,5,6,6a-hexahydrocyclopropa[e]inden-1a-yl]-5-methyl-1,4,6,7-tetrahydroindazol-6-yl]methanol?
The InChIKey is YCNIPELUDYFVCC-ZCTOMDOVSA-N. The full InChI is InChI=1S/C22H32N2O2/c1-14-4-5-18-19(14,2)6-7-22(12-21(18,22)13-26)20(3)9-15-10-23-24-17(15)8-16(20)11-25/h10,16,18,25-26H,1,4-9,11-13H2,2-3H3,(H,23,24)/t16-,18-,19-,20+,21?,22+/m1/s1.
What are the key properties of [(5S,6S)-5-[(1aS,3aS,6aR)-6b-(hydroxymethyl)-3a-methyl-4-methylidene-1,2,3,5,6,6a-hexahydrocyclopropa[e]inden-1a-yl]-5-methyl-1,4,6,7-tetrahydroindazol-6-yl]methanol?
[(5S,6S)-5-[(1aS,3aS,6aR)-6b-(hydroxymethyl)-3a-methyl-4-methylidene-1,2,3,5,6,6a-hexahydrocyclopropa[e]inden-1a-yl]-5-methyl-1,4,6,7-tetrahydroindazol-6-yl]methanol has a molecular weight of 356.51 g/mol, XLogP of 3.26, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(5S,6S)-5-[(1aS,3aS,6aR)-6b-(hydroxymethyl)-3a-methyl-4-methylidene-1,2,3,5,6,6a-hexahydrocyclopropa[e]inden-1a-yl]-5-methyl-1,4,6,7-tetrahydroindazol-6-yl]methanol is sourced from PubChem (CID 138613229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).