1-[(1R,3aS,6R,7aS)-1,6-dihydroxy-4-[(E)-2-[(5S)-5-hydroxy-2-methylcyclohexen-1-yl]ethenyl]-7a-methyl-3,3a,6,7-tetrahydro-2H-inden-1-yl]-2-hydroxyethanone

C21H30O5 — CID 70815458

IUPAC1-[(1R,3aS,6R,7aS)-1,6-dihydroxy-4-[(E)-2-[(5S)-5-hydroxy-2-methylcyclohexen-1-yl]ethenyl]-7a-methyl-3,3a,6,7-tetrahydro-2H-inden-1-yl]-2-hydroxyethanone
SMILESCC1=C(/C=C/C2=C[C@H](O)C[C@@]3(C)[C@H]2CC[C@]3(O)C(=O)CO)C[C@@H](O)CC1
InChIInChI=1S/C21H30O5/c1-13-3-6-16(23)9-14(13)4-5-15-10-17(24)11-20(2)18(15)7-8-21(20,26)19(25)12-22/h4-5,10,16-18,22-24,26H,3,6-9,11-12H2,1-2H3/b5-4+/t16-,17-,18-,20-,21-/m0/s1
InChIKeyYTGINCFSWIFVNA-ITCXSXFNSA-N
MW362.47 g/mol
LogP1.80
Rot. Bonds4

About 1-[(1R,3aS,6R,7aS)-1,6-dihydroxy-4-[(E)-2-[(5S)-5-hydroxy-2-methylcyclohexen-1-yl]ethenyl]-7a-methyl-3,3a,6,7-tetrahydro-2H-inden-1-yl]-2-hydroxyethanone

1-[(1R,3aS,6R,7aS)-1,6-dihydroxy-4-[(E)-2-[(5S)-5-hydroxy-2-methylcyclohexen-1-yl]ethenyl]-7a-methyl-3,3a,6,7-tetrahydro-2H-inden-1-yl]-2-hydroxyethanone (PubChem CID 70815458) has the molecular formula C21H30O5 and a molecular weight of 362.47 g/mol. Its IUPAC name is 1-[(1R,3aS,6R,7aS)-1,6-dihydroxy-4-[(E)-2-[(5S)-5-hydroxy-2-methylcyclohexen-1-yl]ethenyl]-7a-methyl-3,3a,6,7-tetrahydro-2H-inden-1-yl]-2-hydroxyethanone.

Molecular Properties

Compound Name1-[(1R,3aS,6R,7aS)-1,6-dihydroxy-4-[(E)-2-[(5S)-5-hydroxy-2-methylcyclohexen-1-yl]ethenyl]-7a-methyl-3,3a,6,7-tetrahydro-2H-inden-1-yl]-2-hydroxyethanone
PubChem CID70815458
Molecular FormulaC21H30O5
Molecular Weight362.47 g/mol
Exact Mass362.21
IUPAC Name1-[(1R,3aS,6R,7aS)-1,6-dihydroxy-4-[(E)-2-[(5S)-5-hydroxy-2-methylcyclohexen-1-yl]ethenyl]-7a-methyl-3,3a,6,7-tetrahydro-2H-inden-1-yl]-2-hydroxyethanone
SMILESCC1=C(/C=C/C2=C[C@H](O)C[C@@]3(C)[C@H]2CC[C@]3(O)C(=O)CO)C[C@@H](O)CC1
InChIInChI=1S/C21H30O5/c1-13-3-6-16(23)9-14(13)4-5-15-10-17(24)11-20(2)18(15)7-8-21(20,26)19(25)12-22/h4-5,10,16-18,22-24,26H,3,6-9,11-12H2,1-2H3/b5-4+/t16-,17-,18-,20-,21-/m0/s1
InChIKeyYTGINCFSWIFVNA-ITCXSXFNSA-N
XLogP1.80
TPSA97.99 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.47
LogP ≤ 51.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze 1-[(1R,3aS,6R,7aS)-1,6-dihydroxy-4-[(E)-2-[(5S)-5-hydroxy-2-methylcyclohexen-1-yl]ethenyl]-7a-methyl-3,3a,6,7-tetrahydro-2H-inden-1-yl]-2-hydroxyethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[(1R,3aS,6R,7aS)-1,6-dihydroxy-4-[(E)-2-[(5S)-5-hydroxy-2-methylcyclohexen-1-yl]ethenyl]-7a-methyl-3,3a,6,7-tetrahydro-2H-inden-1-yl]-2-hydroxyethanone?
The IUPAC name of 1-[(1R,3aS,6R,7aS)-1,6-dihydroxy-4-[(E)-2-[(5S)-5-hydroxy-2-methylcyclohexen-1-yl]ethenyl]-7a-methyl-3,3a,6,7-tetrahydro-2H-inden-1-yl]-2-hydroxyethanone (CID 70815458) is 1-[(1R,3aS,6R,7aS)-1,6-dihydroxy-4-[(E)-2-[(5S)-5-hydroxy-2-methylcyclohexen-1-yl]ethenyl]-7a-methyl-3,3a,6,7-tetrahydro-2H-inden-1-yl]-2-hydroxyethanone.
What is the SMILES notation for 1-[(1R,3aS,6R,7aS)-1,6-dihydroxy-4-[(E)-2-[(5S)-5-hydroxy-2-methylcyclohexen-1-yl]ethenyl]-7a-methyl-3,3a,6,7-tetrahydro-2H-inden-1-yl]-2-hydroxyethanone?
The canonical SMILES for 1-[(1R,3aS,6R,7aS)-1,6-dihydroxy-4-[(E)-2-[(5S)-5-hydroxy-2-methylcyclohexen-1-yl]ethenyl]-7a-methyl-3,3a,6,7-tetrahydro-2H-inden-1-yl]-2-hydroxyethanone is CC1=C(/C=C/C2=C[C@H](O)C[C@@]3(C)[C@H]2CC[C@]3(O)C(=O)CO)C[C@@H](O)CC1.
What is the InChIKey of 1-[(1R,3aS,6R,7aS)-1,6-dihydroxy-4-[(E)-2-[(5S)-5-hydroxy-2-methylcyclohexen-1-yl]ethenyl]-7a-methyl-3,3a,6,7-tetrahydro-2H-inden-1-yl]-2-hydroxyethanone?
The InChIKey is YTGINCFSWIFVNA-ITCXSXFNSA-N. The full InChI is InChI=1S/C21H30O5/c1-13-3-6-16(23)9-14(13)4-5-15-10-17(24)11-20(2)18(15)7-8-21(20,26)19(25)12-22/h4-5,10,16-18,22-24,26H,3,6-9,11-12H2,1-2H3/b5-4+/t16-,17-,18-,20-,21-/m0/s1.
What are the key properties of 1-[(1R,3aS,6R,7aS)-1,6-dihydroxy-4-[(E)-2-[(5S)-5-hydroxy-2-methylcyclohexen-1-yl]ethenyl]-7a-methyl-3,3a,6,7-tetrahydro-2H-inden-1-yl]-2-hydroxyethanone?
1-[(1R,3aS,6R,7aS)-1,6-dihydroxy-4-[(E)-2-[(5S)-5-hydroxy-2-methylcyclohexen-1-yl]ethenyl]-7a-methyl-3,3a,6,7-tetrahydro-2H-inden-1-yl]-2-hydroxyethanone has a molecular weight of 362.47 g/mol, XLogP of 1.80, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,3aS,6R,7aS)-1,6-dihydroxy-4-[(E)-2-[(5S)-5-hydroxy-2-methylcyclohexen-1-yl]ethenyl]-7a-methyl-3,3a,6,7-tetrahydro-2H-inden-1-yl]-2-hydroxyethanone is sourced from PubChem (CID 70815458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).