(1S,3S,4R)-4-[(3aS,4R,5S,7aS)-4-[[1,3-benzodioxol-5-yl(methyl)amino]methyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-3-(hydroxymethyl)-4-methylcyclohexan-1-ol

C28H41NO4 — CID 118953857

IUPAC(1S,3S,4R)-4-[(3aS,4R,5S,7aS)-4-[[1,3-benzodioxol-5-yl(methyl)amino]methyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-3-(hydroxymethyl)-4-methylcyclohexan-1-ol
SMILESC=C1CC[C@H]2[C@H](CN(C)c3ccc4c(c3)OCO4)[C@@H]([C@@]3(C)CC[C@H](O)C[C@@H]3CO)CC[C@]12C
InChIInChI=1S/C28H41NO4/c1-18-5-7-23-22(15-29(4)20-6-8-25-26(14-20)33-17-32-25)24(10-12-27(18,23)2)28(3)11-9-21(31)13-19(28)16-30/h6,8,14,19,21-24,30-31H,1,5,7,9-13,15-17H2,2-4H3/t19-,21+,22+,23+,24+,27-,28+/m1/s1
InChIKeyZZAASAJMQCJAPF-YORVENFTSA-N
MW455.64 g/mol
LogP5.01
Rot. Bonds5

About (1S,3S,4R)-4-[(3aS,4R,5S,7aS)-4-[[1,3-benzodioxol-5-yl(methyl)amino]methyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-3-(hydroxymethyl)-4-methylcyclohexan-1-ol

(1S,3S,4R)-4-[(3aS,4R,5S,7aS)-4-[[1,3-benzodioxol-5-yl(methyl)amino]methyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-3-(hydroxymethyl)-4-methylcyclohexan-1-ol (PubChem CID 118953857) has the molecular formula C28H41NO4 and a molecular weight of 455.64 g/mol. Its IUPAC name is (1S,3S,4R)-4-[(3aS,4R,5S,7aS)-4-[[1,3-benzodioxol-5-yl(methyl)amino]methyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-3-(hydroxymethyl)-4-methylcyclohexan-1-ol.

Molecular Properties

Compound Name(1S,3S,4R)-4-[(3aS,4R,5S,7aS)-4-[[1,3-benzodioxol-5-yl(methyl)amino]methyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-3-(hydroxymethyl)-4-methylcyclohexan-1-ol
PubChem CID118953857
Molecular FormulaC28H41NO4
Molecular Weight455.64 g/mol
Exact Mass455.30
IUPAC Name(1S,3S,4R)-4-[(3aS,4R,5S,7aS)-4-[[1,3-benzodioxol-5-yl(methyl)amino]methyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-3-(hydroxymethyl)-4-methylcyclohexan-1-ol
SMILESC=C1CC[C@H]2[C@H](CN(C)c3ccc4c(c3)OCO4)[C@@H]([C@@]3(C)CC[C@H](O)C[C@@H]3CO)CC[C@]12C
InChIInChI=1S/C28H41NO4/c1-18-5-7-23-22(15-29(4)20-6-8-25-26(14-20)33-17-32-25)24(10-12-27(18,23)2)28(3)11-9-21(31)13-19(28)16-30/h6,8,14,19,21-24,30-31H,1,5,7,9-13,15-17H2,2-4H3/t19-,21+,22+,23+,24+,27-,28+/m1/s1
InChIKeyZZAASAJMQCJAPF-YORVENFTSA-N
XLogP5.01
TPSA62.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.64
LogP ≤ 55.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (1S,3S,4R)-4-[(3aS,4R,5S,7aS)-4-[[1,3-benzodioxol-5-yl(methyl)amino]methyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-3-(hydroxymethyl)-4-methylcyclohexan-1-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,3S,4R)-4-[(3aS,4R,5S,7aS)-4-[[1,3-benzodioxol-5-yl(methyl)amino]methyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-3-(hydroxymethyl)-4-methylcyclohexan-1-ol?
The IUPAC name of (1S,3S,4R)-4-[(3aS,4R,5S,7aS)-4-[[1,3-benzodioxol-5-yl(methyl)amino]methyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-3-(hydroxymethyl)-4-methylcyclohexan-1-ol (CID 118953857) is (1S,3S,4R)-4-[(3aS,4R,5S,7aS)-4-[[1,3-benzodioxol-5-yl(methyl)amino]methyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-3-(hydroxymethyl)-4-methylcyclohexan-1-ol.
What is the SMILES notation for (1S,3S,4R)-4-[(3aS,4R,5S,7aS)-4-[[1,3-benzodioxol-5-yl(methyl)amino]methyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-3-(hydroxymethyl)-4-methylcyclohexan-1-ol?
The canonical SMILES for (1S,3S,4R)-4-[(3aS,4R,5S,7aS)-4-[[1,3-benzodioxol-5-yl(methyl)amino]methyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-3-(hydroxymethyl)-4-methylcyclohexan-1-ol is C=C1CC[C@H]2[C@H](CN(C)c3ccc4c(c3)OCO4)[C@@H]([C@@]3(C)CC[C@H](O)C[C@@H]3CO)CC[C@]12C.
What is the InChIKey of (1S,3S,4R)-4-[(3aS,4R,5S,7aS)-4-[[1,3-benzodioxol-5-yl(methyl)amino]methyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-3-(hydroxymethyl)-4-methylcyclohexan-1-ol?
The InChIKey is ZZAASAJMQCJAPF-YORVENFTSA-N. The full InChI is InChI=1S/C28H41NO4/c1-18-5-7-23-22(15-29(4)20-6-8-25-26(14-20)33-17-32-25)24(10-12-27(18,23)2)28(3)11-9-21(31)13-19(28)16-30/h6,8,14,19,21-24,30-31H,1,5,7,9-13,15-17H2,2-4H3/t19-,21+,22+,23+,24+,27-,28+/m1/s1.
What are the key properties of (1S,3S,4R)-4-[(3aS,4R,5S,7aS)-4-[[1,3-benzodioxol-5-yl(methyl)amino]methyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-3-(hydroxymethyl)-4-methylcyclohexan-1-ol?
(1S,3S,4R)-4-[(3aS,4R,5S,7aS)-4-[[1,3-benzodioxol-5-yl(methyl)amino]methyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-3-(hydroxymethyl)-4-methylcyclohexan-1-ol has a molecular weight of 455.64 g/mol, XLogP of 5.01, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S,4R)-4-[(3aS,4R,5S,7aS)-4-[[1,3-benzodioxol-5-yl(methyl)amino]methyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-3-(hydroxymethyl)-4-methylcyclohexan-1-ol is sourced from PubChem (CID 118953857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).