(4S,7aR)-5-[(1S,2S,4S)-2-[(furan-2-ylmethylamino)methyl]-4-hydroxy-1-methylcyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-ol

C24H37NO3 — CID 11155515

IUPAC(4S,7aR)-5-[(1S,2S,4S)-2-[(furan-2-ylmethylamino)methyl]-4-hydroxy-1-methylcyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-ol
SMILESC=C1CCC2[C@@H](O)C([C@@]3(C)CC[C@H](O)C[C@@H]3CNCc3ccco3)CC[C@@]12C
InChIInChI=1S/C24H37NO3/c1-16-6-7-20-22(27)21(9-11-23(16,20)2)24(3)10-8-18(26)13-17(24)14-25-15-19-5-4-12-28-19/h4-5,12,17-18,20-22,25-27H,1,6-11,13-15H2,2-3H3/t17-,18+,20?,21?,22-,23+,24+/m1/s1
InChIKeyBEAOSSRGAXKAAW-ANQVGAAJSA-N
MW387.56 g/mol
LogP4.28
Rot. Bonds5

About (4S,7aR)-5-[(1S,2S,4S)-2-[(furan-2-ylmethylamino)methyl]-4-hydroxy-1-methylcyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-ol

(4S,7aR)-5-[(1S,2S,4S)-2-[(furan-2-ylmethylamino)methyl]-4-hydroxy-1-methylcyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-ol (PubChem CID 11155515) has the molecular formula C24H37NO3 and a molecular weight of 387.56 g/mol. Its IUPAC name is (4S,7aR)-5-[(1S,2S,4S)-2-[(furan-2-ylmethylamino)methyl]-4-hydroxy-1-methylcyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-ol.

Molecular Properties

Compound Name(4S,7aR)-5-[(1S,2S,4S)-2-[(furan-2-ylmethylamino)methyl]-4-hydroxy-1-methylcyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-ol
PubChem CID11155515
Molecular FormulaC24H37NO3
Molecular Weight387.56 g/mol
Exact Mass387.28
IUPAC Name(4S,7aR)-5-[(1S,2S,4S)-2-[(furan-2-ylmethylamino)methyl]-4-hydroxy-1-methylcyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-ol
SMILESC=C1CCC2[C@@H](O)C([C@@]3(C)CC[C@H](O)C[C@@H]3CNCc3ccco3)CC[C@@]12C
InChIInChI=1S/C24H37NO3/c1-16-6-7-20-22(27)21(9-11-23(16,20)2)24(3)10-8-18(26)13-17(24)14-25-15-19-5-4-12-28-19/h4-5,12,17-18,20-22,25-27H,1,6-11,13-15H2,2-3H3/t17-,18+,20?,21?,22-,23+,24+/m1/s1
InChIKeyBEAOSSRGAXKAAW-ANQVGAAJSA-N
XLogP4.28
TPSA65.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.56
LogP ≤ 54.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (4S,7aR)-5-[(1S,2S,4S)-2-[(furan-2-ylmethylamino)methyl]-4-hydroxy-1-methylcyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S,7aR)-5-[(1S,2S,4S)-2-[(furan-2-ylmethylamino)methyl]-4-hydroxy-1-methylcyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-ol?
The IUPAC name of (4S,7aR)-5-[(1S,2S,4S)-2-[(furan-2-ylmethylamino)methyl]-4-hydroxy-1-methylcyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-ol (CID 11155515) is (4S,7aR)-5-[(1S,2S,4S)-2-[(furan-2-ylmethylamino)methyl]-4-hydroxy-1-methylcyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-ol.
What is the SMILES notation for (4S,7aR)-5-[(1S,2S,4S)-2-[(furan-2-ylmethylamino)methyl]-4-hydroxy-1-methylcyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-ol?
The canonical SMILES for (4S,7aR)-5-[(1S,2S,4S)-2-[(furan-2-ylmethylamino)methyl]-4-hydroxy-1-methylcyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-ol is C=C1CCC2[C@@H](O)C([C@@]3(C)CC[C@H](O)C[C@@H]3CNCc3ccco3)CC[C@@]12C.
What is the InChIKey of (4S,7aR)-5-[(1S,2S,4S)-2-[(furan-2-ylmethylamino)methyl]-4-hydroxy-1-methylcyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-ol?
The InChIKey is BEAOSSRGAXKAAW-ANQVGAAJSA-N. The full InChI is InChI=1S/C24H37NO3/c1-16-6-7-20-22(27)21(9-11-23(16,20)2)24(3)10-8-18(26)13-17(24)14-25-15-19-5-4-12-28-19/h4-5,12,17-18,20-22,25-27H,1,6-11,13-15H2,2-3H3/t17-,18+,20?,21?,22-,23+,24+/m1/s1.
What are the key properties of (4S,7aR)-5-[(1S,2S,4S)-2-[(furan-2-ylmethylamino)methyl]-4-hydroxy-1-methylcyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-ol?
(4S,7aR)-5-[(1S,2S,4S)-2-[(furan-2-ylmethylamino)methyl]-4-hydroxy-1-methylcyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-ol has a molecular weight of 387.56 g/mol, XLogP of 4.28, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,7aR)-5-[(1S,2S,4S)-2-[(furan-2-ylmethylamino)methyl]-4-hydroxy-1-methylcyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-ol is sourced from PubChem (CID 11155515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).