(3aR,4R,5R,7aS)-5-[(5S,6S)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-methyl-1,4,6,7-tetrahydroindazol-5-yl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-ol

C26H44N2O2Si — CID 174032193

IUPAC(3aR,4R,5R,7aS)-5-[(5S,6S)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-methyl-1,4,6,7-tetrahydroindazol-5-yl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-ol
SMILESC=C1CC[C@H]2[C@H](O)[C@@H]([C@@]3(C)Cc4cn[nH]c4C[C@@H]3CO[Si](C)(C)C(C)(C)C)CC[C@]12C
InChIInChI=1S/C26H44N2O2Si/c1-17-9-10-20-23(29)21(11-12-25(17,20)5)26(6)14-18-15-27-28-22(18)13-19(26)16-30-31(7,8)24(2,3)4/h15,19-21,23,29H,1,9-14,16H2,2-8H3,(H,27,28)/t19-,20+,21+,23+,25-,26+/m1/s1
InChIKeyWWVKOUWRCVPEFW-VECSLAMNSA-N
MW444.74 g/mol
LogP5.90
Rot. Bonds4

About (3aR,4R,5R,7aS)-5-[(5S,6S)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-methyl-1,4,6,7-tetrahydroindazol-5-yl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-ol

(3aR,4R,5R,7aS)-5-[(5S,6S)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-methyl-1,4,6,7-tetrahydroindazol-5-yl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-ol (PubChem CID 174032193) has the molecular formula C26H44N2O2Si and a molecular weight of 444.74 g/mol. Its IUPAC name is (3aR,4R,5R,7aS)-5-[(5S,6S)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-methyl-1,4,6,7-tetrahydroindazol-5-yl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-ol.

Molecular Properties

Compound Name(3aR,4R,5R,7aS)-5-[(5S,6S)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-methyl-1,4,6,7-tetrahydroindazol-5-yl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-ol
PubChem CID174032193
Molecular FormulaC26H44N2O2Si
Molecular Weight444.74 g/mol
Exact Mass444.32
IUPAC Name(3aR,4R,5R,7aS)-5-[(5S,6S)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-methyl-1,4,6,7-tetrahydroindazol-5-yl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-ol
SMILESC=C1CC[C@H]2[C@H](O)[C@@H]([C@@]3(C)Cc4cn[nH]c4C[C@@H]3CO[Si](C)(C)C(C)(C)C)CC[C@]12C
InChIInChI=1S/C26H44N2O2Si/c1-17-9-10-20-23(29)21(11-12-25(17,20)5)26(6)14-18-15-27-28-22(18)13-19(26)16-30-31(7,8)24(2,3)4/h15,19-21,23,29H,1,9-14,16H2,2-8H3,(H,27,28)/t19-,20+,21+,23+,25-,26+/m1/s1
InChIKeyWWVKOUWRCVPEFW-VECSLAMNSA-N
XLogP5.90
TPSA58.14 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.74
LogP ≤ 55.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (3aR,4R,5R,7aS)-5-[(5S,6S)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-methyl-1,4,6,7-tetrahydroindazol-5-yl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-ol with MolForge

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Related Compounds

[(5R,6S)-5-[(3aS,4R,5S,7aS)-4-(imidazol-1-ylmethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-5-methyl-1,4,6,7-tetrahydroindazol-6-yl]methoxy-tert-butyl-dimethylsilane
CID 156687070
[(1E,3aS,4R,5S,7aS)-5-[(5R,6S)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-methyl-1,4,6,7-tetrahydroindazol-5-yl]-1-ethylidene-7a-methyl-3,3a,4,5,6,7-hexahydro-2H-inden-4-yl]methanol
CID 156687123
(3aS,4R,5S,7aS)-5-[(5R,6S)-6-(aminomethyl)-5-methyl-1,4,6,7-tetrahydroindazol-5-yl]-N,7a-dimethyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-amine
CID 175097357
(6S)-5-[(3aS,4R,5S,7aS)-4-formyl-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-5-methyl-1,4,6,7-tetrahydroindazole-6-carbaldehyde
CID 163465888
cis-(2E,4R,5S)-4-[(3aS,4R,5S,7aS)-4-(azidomethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-(hydroxymethylidene)-4-methylcyclohexan-1-one
CID 155789834
cis-(2E,4R,5S)-4-[(3aS,4R,5S,7aS)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methyl-2-(piperidin-1-ylmethylidene)cyclohexan-1-one
CID 156687063
sodium;[(5R,6S)-5-[(3aS,4R,5S,7aS)-7a-methyl-1-methylidene-4-(methylsulfonyloxymethyl)-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-5-methyl-1-methylsulfonyl-6,7-dihydro-4H-indazol-6-yl]methyl methanesulfonate;[(5R,6S)-5-[(3aS,4R,5S,7aS)-4-(aminomethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-5-methyl-1,4,6,7-tetrahydroindazol-6-yl]methanamine;(5R,6S)-5-[(3aS,4R,5S,7aS)-4-(azidomethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-6-(azidomethyl)-5-methyl-1,4,6,7-tetrahydroindazole;[(5R,6S)-5-[(3aS,4R,5S,7aS)-4-(hydroxymethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-5-methyl-1,4,6,7-tetrahydroindazol-6-yl]methanol;methane;methanesulfonyl chloride;azide
CID 159419675
1-[(3aS,4R,5S,7aS)-5-[(1R,2S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-methylcyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-yl]-N-(1,3-benzodioxol-5-ylmethyl)methanamine
CID 90424235
5,5-dimethyl-1,4,6,7-tetrahydroindazole;ethane
CID 144881790
6-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-methyl-8-methylidene-5-prop-2-enyl-2,3,4,6,7,8a-hexahydro-1H-naphthalen-4a-ol
CID 135066713
[(5R,6S)-5-[(3aS,4R,5S,7aS)-4-(aminomethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-5-methyl-6,7-dihydro-4H-2,1-benzoxazol-6-yl]methanol
CID 139561975
ethyl (4R)-4-[(1S,11R,12R,14S,17R,18R)-11-ethyl-12-hydroxy-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5-dien-17-yl]pentanoate
CID 145177908

Frequently Asked Questions

What is the IUPAC name of (3aR,4R,5R,7aS)-5-[(5S,6S)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-methyl-1,4,6,7-tetrahydroindazol-5-yl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-ol?
The IUPAC name of (3aR,4R,5R,7aS)-5-[(5S,6S)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-methyl-1,4,6,7-tetrahydroindazol-5-yl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-ol (CID 174032193) is (3aR,4R,5R,7aS)-5-[(5S,6S)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-methyl-1,4,6,7-tetrahydroindazol-5-yl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-ol.
What is the SMILES notation for (3aR,4R,5R,7aS)-5-[(5S,6S)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-methyl-1,4,6,7-tetrahydroindazol-5-yl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-ol?
The canonical SMILES for (3aR,4R,5R,7aS)-5-[(5S,6S)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-methyl-1,4,6,7-tetrahydroindazol-5-yl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-ol is C=C1CC[C@H]2[C@H](O)[C@@H]([C@@]3(C)Cc4cn[nH]c4C[C@@H]3CO[Si](C)(C)C(C)(C)C)CC[C@]12C.
What is the InChIKey of (3aR,4R,5R,7aS)-5-[(5S,6S)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-methyl-1,4,6,7-tetrahydroindazol-5-yl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-ol?
The InChIKey is WWVKOUWRCVPEFW-VECSLAMNSA-N. The full InChI is InChI=1S/C26H44N2O2Si/c1-17-9-10-20-23(29)21(11-12-25(17,20)5)26(6)14-18-15-27-28-22(18)13-19(26)16-30-31(7,8)24(2,3)4/h15,19-21,23,29H,1,9-14,16H2,2-8H3,(H,27,28)/t19-,20+,21+,23+,25-,26+/m1/s1.
What are the key properties of (3aR,4R,5R,7aS)-5-[(5S,6S)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-methyl-1,4,6,7-tetrahydroindazol-5-yl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-ol?
(3aR,4R,5R,7aS)-5-[(5S,6S)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-methyl-1,4,6,7-tetrahydroindazol-5-yl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-ol has a molecular weight of 444.74 g/mol, XLogP of 5.90, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4R,5R,7aS)-5-[(5S,6S)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-methyl-1,4,6,7-tetrahydroindazol-5-yl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-ol is sourced from PubChem (CID 174032193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).