(1R,5R,5aS,6S,9aS,9bS)-6-(hydroxymethyl)-6,9a-dimethyl-3,5,5a,7,8,9-hexahydro-1H-benzo[g][2]benzofuran-1,5,9b-triol

C15H24O5 — CID 139590033

IUPAC(1R,5R,5aS,6S,9aS,9bS)-6-(hydroxymethyl)-6,9a-dimethyl-3,5,5a,7,8,9-hexahydro-1H-benzo[g][2]benzofuran-1,5,9b-triol
SMILESC[C@]1(CO)CCC[C@@]2(C)[C@H]1[C@H](O)C=C1CO[C@@H](O)[C@@]12O
InChIInChI=1S/C15H24O5/c1-13(8-16)4-3-5-14(2)11(13)10(17)6-9-7-20-12(18)15(9,14)19/h6,10-12,16-19H,3-5,7-8H2,1-2H3/t10-,11+,12-,13-,14+,15+/m1/s1
InChIKeyVUJUPKKFSVVPSL-QLKXBERHSA-N
MW284.35 g/mol
LogP0.17
Rot. Bonds1

About (1R,5R,5aS,6S,9aS,9bS)-6-(hydroxymethyl)-6,9a-dimethyl-3,5,5a,7,8,9-hexahydro-1H-benzo[g][2]benzofuran-1,5,9b-triol

(1R,5R,5aS,6S,9aS,9bS)-6-(hydroxymethyl)-6,9a-dimethyl-3,5,5a,7,8,9-hexahydro-1H-benzo[g][2]benzofuran-1,5,9b-triol (PubChem CID 139590033) has the molecular formula C15H24O5 and a molecular weight of 284.35 g/mol. Its IUPAC name is (1R,5R,5aS,6S,9aS,9bS)-6-(hydroxymethyl)-6,9a-dimethyl-3,5,5a,7,8,9-hexahydro-1H-benzo[g][2]benzofuran-1,5,9b-triol.

Molecular Properties

Compound Name(1R,5R,5aS,6S,9aS,9bS)-6-(hydroxymethyl)-6,9a-dimethyl-3,5,5a,7,8,9-hexahydro-1H-benzo[g][2]benzofuran-1,5,9b-triol
PubChem CID139590033
Molecular FormulaC15H24O5
Molecular Weight284.35 g/mol
Exact Mass284.16
IUPAC Name(1R,5R,5aS,6S,9aS,9bS)-6-(hydroxymethyl)-6,9a-dimethyl-3,5,5a,7,8,9-hexahydro-1H-benzo[g][2]benzofuran-1,5,9b-triol
SMILESC[C@]1(CO)CCC[C@@]2(C)[C@H]1[C@H](O)C=C1CO[C@@H](O)[C@@]12O
InChIInChI=1S/C15H24O5/c1-13(8-16)4-3-5-14(2)11(13)10(17)6-9-7-20-12(18)15(9,14)19/h6,10-12,16-19H,3-5,7-8H2,1-2H3/t10-,11+,12-,13-,14+,15+/m1/s1
InChIKeyVUJUPKKFSVVPSL-QLKXBERHSA-N
XLogP0.17
TPSA90.15 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.35
LogP ≤ 50.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1R,5R,5aS,6S,9aS,9bS)-6-(hydroxymethyl)-6,9a-dimethyl-3,5,5a,7,8,9-hexahydro-1H-benzo[g][2]benzofuran-1,5,9b-triol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,5R,5aS,6S,9aS,9bS)-6-(hydroxymethyl)-6,9a-dimethyl-3,5,5a,7,8,9-hexahydro-1H-benzo[g][2]benzofuran-1,5,9b-triol?
The IUPAC name of (1R,5R,5aS,6S,9aS,9bS)-6-(hydroxymethyl)-6,9a-dimethyl-3,5,5a,7,8,9-hexahydro-1H-benzo[g][2]benzofuran-1,5,9b-triol (CID 139590033) is (1R,5R,5aS,6S,9aS,9bS)-6-(hydroxymethyl)-6,9a-dimethyl-3,5,5a,7,8,9-hexahydro-1H-benzo[g][2]benzofuran-1,5,9b-triol.
What is the SMILES notation for (1R,5R,5aS,6S,9aS,9bS)-6-(hydroxymethyl)-6,9a-dimethyl-3,5,5a,7,8,9-hexahydro-1H-benzo[g][2]benzofuran-1,5,9b-triol?
The canonical SMILES for (1R,5R,5aS,6S,9aS,9bS)-6-(hydroxymethyl)-6,9a-dimethyl-3,5,5a,7,8,9-hexahydro-1H-benzo[g][2]benzofuran-1,5,9b-triol is C[C@]1(CO)CCC[C@@]2(C)[C@H]1[C@H](O)C=C1CO[C@@H](O)[C@@]12O.
What is the InChIKey of (1R,5R,5aS,6S,9aS,9bS)-6-(hydroxymethyl)-6,9a-dimethyl-3,5,5a,7,8,9-hexahydro-1H-benzo[g][2]benzofuran-1,5,9b-triol?
The InChIKey is VUJUPKKFSVVPSL-QLKXBERHSA-N. The full InChI is InChI=1S/C15H24O5/c1-13(8-16)4-3-5-14(2)11(13)10(17)6-9-7-20-12(18)15(9,14)19/h6,10-12,16-19H,3-5,7-8H2,1-2H3/t10-,11+,12-,13-,14+,15+/m1/s1.
What are the key properties of (1R,5R,5aS,6S,9aS,9bS)-6-(hydroxymethyl)-6,9a-dimethyl-3,5,5a,7,8,9-hexahydro-1H-benzo[g][2]benzofuran-1,5,9b-triol?
(1R,5R,5aS,6S,9aS,9bS)-6-(hydroxymethyl)-6,9a-dimethyl-3,5,5a,7,8,9-hexahydro-1H-benzo[g][2]benzofuran-1,5,9b-triol has a molecular weight of 284.35 g/mol, XLogP of 0.17, 1 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5R,5aS,6S,9aS,9bS)-6-(hydroxymethyl)-6,9a-dimethyl-3,5,5a,7,8,9-hexahydro-1H-benzo[g][2]benzofuran-1,5,9b-triol is sourced from PubChem (CID 139590033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).