[5-[(4R,5S)-4-(hydroxymethyl)-1,1-dimethyl-2,3,4,5,6,7-hexahydroinden-5-yl]-5-methyl-1,4,6,7-tetrahydroindazol-6-yl]methanol

C21H32N2O2 — CID 175102402

IUPAC[5-[(4R,5S)-4-(hydroxymethyl)-1,1-dimethyl-2,3,4,5,6,7-hexahydroinden-5-yl]-5-methyl-1,4,6,7-tetrahydroindazol-6-yl]methanol
SMILESCC1(C)CCC2=C1CC[C@H](C1(C)Cc3cn[nH]c3CC1CO)[C@H]2CO
InChIInChI=1S/C21H32N2O2/c1-20(2)7-6-15-16(12-25)18(5-4-17(15)20)21(3)9-13-10-22-23-19(13)8-14(21)11-24/h10,14,16,18,24-25H,4-9,11-12H2,1-3H3,(H,22,23)/t14?,16-,18-,21?/m0/s1
InChIKeyYTLLJEXKIOLNHI-JOHJAULCSA-N
MW344.50 g/mol
LogP3.26
Rot. Bonds3

About [5-[(4R,5S)-4-(hydroxymethyl)-1,1-dimethyl-2,3,4,5,6,7-hexahydroinden-5-yl]-5-methyl-1,4,6,7-tetrahydroindazol-6-yl]methanol

[5-[(4R,5S)-4-(hydroxymethyl)-1,1-dimethyl-2,3,4,5,6,7-hexahydroinden-5-yl]-5-methyl-1,4,6,7-tetrahydroindazol-6-yl]methanol (PubChem CID 175102402) has the molecular formula C21H32N2O2 and a molecular weight of 344.50 g/mol. Its IUPAC name is [5-[(4R,5S)-4-(hydroxymethyl)-1,1-dimethyl-2,3,4,5,6,7-hexahydroinden-5-yl]-5-methyl-1,4,6,7-tetrahydroindazol-6-yl]methanol.

Molecular Properties

Compound Name[5-[(4R,5S)-4-(hydroxymethyl)-1,1-dimethyl-2,3,4,5,6,7-hexahydroinden-5-yl]-5-methyl-1,4,6,7-tetrahydroindazol-6-yl]methanol
PubChem CID175102402
Molecular FormulaC21H32N2O2
Molecular Weight344.50 g/mol
Exact Mass344.25
IUPAC Name[5-[(4R,5S)-4-(hydroxymethyl)-1,1-dimethyl-2,3,4,5,6,7-hexahydroinden-5-yl]-5-methyl-1,4,6,7-tetrahydroindazol-6-yl]methanol
SMILESCC1(C)CCC2=C1CC[C@H](C1(C)Cc3cn[nH]c3CC1CO)[C@H]2CO
InChIInChI=1S/C21H32N2O2/c1-20(2)7-6-15-16(12-25)18(5-4-17(15)20)21(3)9-13-10-22-23-19(13)8-14(21)11-24/h10,14,16,18,24-25H,4-9,11-12H2,1-3H3,(H,22,23)/t14?,16-,18-,21?/m0/s1
InChIKeyYTLLJEXKIOLNHI-JOHJAULCSA-N
XLogP3.26
TPSA69.14 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.50
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 [5-[(4R,5S)-4-(hydroxymethyl)-1,1-dimethyl-2,3,4,5,6,7-hexahydroinden-5-yl]-5-methyl-1,4,6,7-tetrahydroindazol-6-yl]methanol?
The IUPAC name of [5-[(4R,5S)-4-(hydroxymethyl)-1,1-dimethyl-2,3,4,5,6,7-hexahydroinden-5-yl]-5-methyl-1,4,6,7-tetrahydroindazol-6-yl]methanol (CID 175102402) is [5-[(4R,5S)-4-(hydroxymethyl)-1,1-dimethyl-2,3,4,5,6,7-hexahydroinden-5-yl]-5-methyl-1,4,6,7-tetrahydroindazol-6-yl]methanol.
What is the SMILES notation for [5-[(4R,5S)-4-(hydroxymethyl)-1,1-dimethyl-2,3,4,5,6,7-hexahydroinden-5-yl]-5-methyl-1,4,6,7-tetrahydroindazol-6-yl]methanol?
The canonical SMILES for [5-[(4R,5S)-4-(hydroxymethyl)-1,1-dimethyl-2,3,4,5,6,7-hexahydroinden-5-yl]-5-methyl-1,4,6,7-tetrahydroindazol-6-yl]methanol is CC1(C)CCC2=C1CC[C@H](C1(C)Cc3cn[nH]c3CC1CO)[C@H]2CO.
What is the InChIKey of [5-[(4R,5S)-4-(hydroxymethyl)-1,1-dimethyl-2,3,4,5,6,7-hexahydroinden-5-yl]-5-methyl-1,4,6,7-tetrahydroindazol-6-yl]methanol?
The InChIKey is YTLLJEXKIOLNHI-JOHJAULCSA-N. The full InChI is InChI=1S/C21H32N2O2/c1-20(2)7-6-15-16(12-25)18(5-4-17(15)20)21(3)9-13-10-22-23-19(13)8-14(21)11-24/h10,14,16,18,24-25H,4-9,11-12H2,1-3H3,(H,22,23)/t14?,16-,18-,21?/m0/s1.
What are the key properties of [5-[(4R,5S)-4-(hydroxymethyl)-1,1-dimethyl-2,3,4,5,6,7-hexahydroinden-5-yl]-5-methyl-1,4,6,7-tetrahydroindazol-6-yl]methanol?
[5-[(4R,5S)-4-(hydroxymethyl)-1,1-dimethyl-2,3,4,5,6,7-hexahydroinden-5-yl]-5-methyl-1,4,6,7-tetrahydroindazol-6-yl]methanol has a molecular weight of 344.50 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 [5-[(4R,5S)-4-(hydroxymethyl)-1,1-dimethyl-2,3,4,5,6,7-hexahydroinden-5-yl]-5-methyl-1,4,6,7-tetrahydroindazol-6-yl]methanol is sourced from PubChem (CID 175102402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).