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

C20H35NO3 — CID 58103818

IUPAC(1S,2R,4R,5S)-4-[(4R,7aS)-4-(aminomethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-5-(hydroxymethyl)-4-methylcyclohexane-1,2-diol
SMILESC=C1CCC2[C@H](CN)C([C@@]3(C)C[C@@H](O)[C@@H](O)C[C@@H]3CO)CC[C@]12C
InChIInChI=1S/C20H35NO3/c1-12-4-5-15-14(10-21)16(6-7-19(12,15)2)20(3)9-18(24)17(23)8-13(20)11-22/h13-18,22-24H,1,4-11,21H2,2-3H3/t13-,14+,15?,16?,17+,18-,19-,20+/m1/s1
InChIKeyOCNCURVPRBWTAS-BEWGMISRSA-N
MW337.50 g/mol
LogP2.07
Rot. Bonds3

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

(1S,2R,4R,5S)-4-[(4R,7aS)-4-(aminomethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-5-(hydroxymethyl)-4-methylcyclohexane-1,2-diol (PubChem CID 58103818) has the molecular formula C20H35NO3 and a molecular weight of 337.50 g/mol. Its IUPAC name is (1S,2R,4R,5S)-4-[(4R,7aS)-4-(aminomethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-5-(hydroxymethyl)-4-methylcyclohexane-1,2-diol.

Molecular Properties

Compound Name(1S,2R,4R,5S)-4-[(4R,7aS)-4-(aminomethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-5-(hydroxymethyl)-4-methylcyclohexane-1,2-diol
PubChem CID58103818
Molecular FormulaC20H35NO3
Molecular Weight337.50 g/mol
Exact Mass337.26
IUPAC Name(1S,2R,4R,5S)-4-[(4R,7aS)-4-(aminomethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-5-(hydroxymethyl)-4-methylcyclohexane-1,2-diol
SMILESC=C1CCC2[C@H](CN)C([C@@]3(C)C[C@@H](O)[C@@H](O)C[C@@H]3CO)CC[C@]12C
InChIInChI=1S/C20H35NO3/c1-12-4-5-15-14(10-21)16(6-7-19(12,15)2)20(3)9-18(24)17(23)8-13(20)11-22/h13-18,22-24H,1,4-11,21H2,2-3H3/t13-,14+,15?,16?,17+,18-,19-,20+/m1/s1
InChIKeyOCNCURVPRBWTAS-BEWGMISRSA-N
XLogP2.07
TPSA86.71 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.50
LogP ≤ 52.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1S,2R,4R,5S)-4-[(4R,7aS)-4-(aminomethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-5-(hydroxymethyl)-4-methylcyclohexane-1,2-diol with MolForge

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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
[(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
[(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
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
(1S,3S,4R)-4-[(3aS,4R,5S,7aS)-4-(aminomethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-3-(hydroxymethyl)-4-methylcyclohexan-1-ol;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]-2-methylbenzamide;2-methylbenzoic acid
CID 157419024
(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
azanium;(1S,3S,4R)-4-[(4S,7aR)-4-(aminomethyl)-1-(dichloromethylidene)-7a-methyl-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-3-(hydroxymethyl)-4-methylcyclohexan-1-ol;hydrochloride
CID 11166706
bis((1S,3S,4R)-4-[(4R,7aS)-4-(aminomethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-3-[(cyclopentylamino)methyl]-4-methylcyclohexan-1-ol);methane
CID 161004736
[(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
bis((1S,3S,4R)-4-[(4S,7aS)-4-(aminomethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-4-methylcyclohexane-1,3-diol);(4R,7aS)-4-(aminomethyl)-5-[(1R,2S,4S)-2,4-dihydroxy-1-methylcyclohexyl]-7a-methyl-3,3a,4,5,6,7-hexahydro-2H-inden-1-one;acetic acid
CID 160553347
[3-(hydroxymethyl)-4-[4-(hydroxymethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-4-methylcyclohexyl] acetate
CID 76726098
(1S,2R,5S)-2-[(3aS,4R,5S,7aS)-4-(aminomethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-2-methyl-6-oxabicyclo[3.2.1]octan-7-one
CID 130227363

Frequently Asked Questions

What is the IUPAC name of (1S,2R,4R,5S)-4-[(4R,7aS)-4-(aminomethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-5-(hydroxymethyl)-4-methylcyclohexane-1,2-diol?
The IUPAC name of (1S,2R,4R,5S)-4-[(4R,7aS)-4-(aminomethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-5-(hydroxymethyl)-4-methylcyclohexane-1,2-diol (CID 58103818) is (1S,2R,4R,5S)-4-[(4R,7aS)-4-(aminomethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-5-(hydroxymethyl)-4-methylcyclohexane-1,2-diol.
What is the SMILES notation for (1S,2R,4R,5S)-4-[(4R,7aS)-4-(aminomethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-5-(hydroxymethyl)-4-methylcyclohexane-1,2-diol?
The canonical SMILES for (1S,2R,4R,5S)-4-[(4R,7aS)-4-(aminomethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-5-(hydroxymethyl)-4-methylcyclohexane-1,2-diol is C=C1CCC2[C@H](CN)C([C@@]3(C)C[C@@H](O)[C@@H](O)C[C@@H]3CO)CC[C@]12C.
What is the InChIKey of (1S,2R,4R,5S)-4-[(4R,7aS)-4-(aminomethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-5-(hydroxymethyl)-4-methylcyclohexane-1,2-diol?
The InChIKey is OCNCURVPRBWTAS-BEWGMISRSA-N. The full InChI is InChI=1S/C20H35NO3/c1-12-4-5-15-14(10-21)16(6-7-19(12,15)2)20(3)9-18(24)17(23)8-13(20)11-22/h13-18,22-24H,1,4-11,21H2,2-3H3/t13-,14+,15?,16?,17+,18-,19-,20+/m1/s1.
What are the key properties of (1S,2R,4R,5S)-4-[(4R,7aS)-4-(aminomethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-5-(hydroxymethyl)-4-methylcyclohexane-1,2-diol?
(1S,2R,4R,5S)-4-[(4R,7aS)-4-(aminomethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-5-(hydroxymethyl)-4-methylcyclohexane-1,2-diol has a molecular weight of 337.50 g/mol, XLogP of 2.07, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,4R,5S)-4-[(4R,7aS)-4-(aminomethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-5-(hydroxymethyl)-4-methylcyclohexane-1,2-diol is sourced from PubChem (CID 58103818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).