2-[(3aS,4R,5S,7aS)-5-[(1S,2S,4S)-4-hydroxy-2-(hydroxymethyl)-1-methylcyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-yl]acetamide

C21H35NO3 — CID 90423369

IUPAC2-[(3aS,4R,5S,7aS)-5-[(1S,2S,4S)-4-hydroxy-2-(hydroxymethyl)-1-methylcyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-yl]acetamide
SMILESC=C1CC[C@H]2[C@H](CC(N)=O)[C@@H]([C@]3(C)CC[C@H](O)C[C@@H]3CO)CC[C@]12C
InChIInChI=1S/C21H35NO3/c1-13-4-5-17-16(11-19(22)25)18(7-9-20(13,17)2)21(3)8-6-15(24)10-14(21)12-23/h14-18,23-24H,1,4-12H2,2-3H3,(H2,22,25)/t14-,15+,16+,17+,18+,20-,21-/m1/s1
InChIKeyBGUSTWOQGRIEAB-NTPVPYKGSA-N
MW349.52 g/mol
LogP3.02
Rot. Bonds4

About 2-[(3aS,4R,5S,7aS)-5-[(1S,2S,4S)-4-hydroxy-2-(hydroxymethyl)-1-methylcyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-yl]acetamide

2-[(3aS,4R,5S,7aS)-5-[(1S,2S,4S)-4-hydroxy-2-(hydroxymethyl)-1-methylcyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-yl]acetamide (PubChem CID 90423369) has the molecular formula C21H35NO3 and a molecular weight of 349.52 g/mol. Its IUPAC name is 2-[(3aS,4R,5S,7aS)-5-[(1S,2S,4S)-4-hydroxy-2-(hydroxymethyl)-1-methylcyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-yl]acetamide.

Molecular Properties

Compound Name2-[(3aS,4R,5S,7aS)-5-[(1S,2S,4S)-4-hydroxy-2-(hydroxymethyl)-1-methylcyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-yl]acetamide
PubChem CID90423369
Molecular FormulaC21H35NO3
Molecular Weight349.52 g/mol
Exact Mass349.26
IUPAC Name2-[(3aS,4R,5S,7aS)-5-[(1S,2S,4S)-4-hydroxy-2-(hydroxymethyl)-1-methylcyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-yl]acetamide
SMILESC=C1CC[C@H]2[C@H](CC(N)=O)[C@@H]([C@]3(C)CC[C@H](O)C[C@@H]3CO)CC[C@]12C
InChIInChI=1S/C21H35NO3/c1-13-4-5-17-16(11-19(22)25)18(7-9-20(13,17)2)21(3)8-6-15(24)10-14(21)12-23/h14-18,23-24H,1,4-12H2,2-3H3,(H2,22,25)/t14-,15+,16+,17+,18+,20-,21-/m1/s1
InChIKeyBGUSTWOQGRIEAB-NTPVPYKGSA-N
XLogP3.02
TPSA83.55 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.52
LogP ≤ 53.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(1S,3S,4R)-4-[(4S,7aR)-4-(hydroxymethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-3-(hydroxymethyl)-4-methylcyclohexan-1-ol
CID 11427263
(1S,3S,4R)-4-[(3aS,4R,5S,7aS)-4-[(cyclopropylmethylamino)methyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-3-(hydroxymethyl)-4-methylcyclohexan-1-ol
CID 90423729
[(3aS,4R,5S,7aS)-5-[(1R,2S,4S)-4-hydroxy-2-(hydroxymethyl)-1-methylcyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-yl]methylazanium
CID 140760677
1-[[(3aS,4R,5S,7aS)-5-[(1S,2S,4S)-4-hydroxy-2-(hydroxymethyl)-1-methylcyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-yl]methyl]-3-ethylurea
CID 90423314
azanium;(1S,3S,4R)-4-[(4S,7aR)-7a-methyl-4-(methylaminomethyl)-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-3-(hydroxymethyl)-4-methylcyclohexan-1-ol;acetate
CID 11177418
[(3aS,4R,5S,7aS)-5-[(1R,2S,4S)-4-hydroxy-2-(hydroxymethyl)-1-methylcyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-yl]methylcyanamide
CID 86269918
4-[7a-methyl-1-methylidene-4-[(pyridin-4-ylmethylamino)methyl]-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-3-(hydroxymethyl)-4-methylcyclohexan-1-ol
CID 123360673
N-[[(3aS,4R,5S,7aS)-5-[(1R,2S,4S)-4-hydroxy-2-(hydroxymethyl)-1-methylcyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-yl]methyl]-4-fluorobenzamide
CID 86267663
1-[[(3aS,4R,5S,7aS)-5-[(1S,2S,4S)-4-hydroxy-2-(hydroxymethyl)-1-methylcyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-yl]methyl]-3-benzylurea
CID 90424140
1-[[(3aS,4R,5R,7aS)-5-[(1R,2S,4S)-4-hydroxy-2-(hydroxymethyl)-1-methylcyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-yl]methyl]-3-benzylurea
CID 86268904
(1S,3S,4R)-4-[(3aS,4R,5S,7aS)-7a-methyl-1-methylidene-4-[[(1-methylpiperidin-4-yl)amino]methyl]-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-3-(hydroxymethyl)-4-methylcyclohexan-1-ol;acetic acid
CID 131745870
(1S,3S,4R)-4-[(4S,7aR)-7a-methyl-1-methylidene-4-[(1H-pyrrol-2-ylamino)methyl]-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-3-(hydroxymethyl)-4-methylcyclohexan-1-ol
CID 11442628

Frequently Asked Questions

What is the IUPAC name of 2-[(3aS,4R,5S,7aS)-5-[(1S,2S,4S)-4-hydroxy-2-(hydroxymethyl)-1-methylcyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-yl]acetamide?
The IUPAC name of 2-[(3aS,4R,5S,7aS)-5-[(1S,2S,4S)-4-hydroxy-2-(hydroxymethyl)-1-methylcyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-yl]acetamide (CID 90423369) is 2-[(3aS,4R,5S,7aS)-5-[(1S,2S,4S)-4-hydroxy-2-(hydroxymethyl)-1-methylcyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-yl]acetamide.
What is the SMILES notation for 2-[(3aS,4R,5S,7aS)-5-[(1S,2S,4S)-4-hydroxy-2-(hydroxymethyl)-1-methylcyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-yl]acetamide?
The canonical SMILES for 2-[(3aS,4R,5S,7aS)-5-[(1S,2S,4S)-4-hydroxy-2-(hydroxymethyl)-1-methylcyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-yl]acetamide is C=C1CC[C@H]2[C@H](CC(N)=O)[C@@H]([C@]3(C)CC[C@H](O)C[C@@H]3CO)CC[C@]12C.
What is the InChIKey of 2-[(3aS,4R,5S,7aS)-5-[(1S,2S,4S)-4-hydroxy-2-(hydroxymethyl)-1-methylcyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-yl]acetamide?
The InChIKey is BGUSTWOQGRIEAB-NTPVPYKGSA-N. The full InChI is InChI=1S/C21H35NO3/c1-13-4-5-17-16(11-19(22)25)18(7-9-20(13,17)2)21(3)8-6-15(24)10-14(21)12-23/h14-18,23-24H,1,4-12H2,2-3H3,(H2,22,25)/t14-,15+,16+,17+,18+,20-,21-/m1/s1.
What are the key properties of 2-[(3aS,4R,5S,7aS)-5-[(1S,2S,4S)-4-hydroxy-2-(hydroxymethyl)-1-methylcyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-yl]acetamide?
2-[(3aS,4R,5S,7aS)-5-[(1S,2S,4S)-4-hydroxy-2-(hydroxymethyl)-1-methylcyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-yl]acetamide has a molecular weight of 349.52 g/mol, XLogP of 3.02, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3aS,4R,5S,7aS)-5-[(1S,2S,4S)-4-hydroxy-2-(hydroxymethyl)-1-methylcyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-yl]acetamide is sourced from PubChem (CID 90423369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).