(1R,5aS,9aS)-10,11-dihydroxy-1-(hydroxymethyl)-6,6,9a-trimethyl-4,5,5a,7,8,9-hexahydro-1H-naphtho[1,2-g][2]benzofuran-3-one

C20H26O5 — CID 127039544

IUPAC(1R,5aS,9aS)-10,11-dihydroxy-1-(hydroxymethyl)-6,6,9a-trimethyl-4,5,5a,7,8,9-hexahydro-1H-naphtho[1,2-g][2]benzofuran-3-one
SMILESCC1(C)CCC[C@]2(C)c3c(O)c(O)c4c(c3CC[C@@H]12)C(=O)O[C@H]4CO
InChIInChI=1S/C20H26O5/c1-19(2)7-4-8-20(3)12(19)6-5-10-13-14(11(9-21)25-18(13)24)16(22)17(23)15(10)20/h11-12,21-23H,4-9H2,1-3H3/t11-,12-,20-/m0/s1
InChIKeyKBVVUWSGMLMTPO-PVUDRZGPSA-N
MW346.42 g/mol
LogP3.33
Rot. Bonds1

About (1R,5aS,9aS)-10,11-dihydroxy-1-(hydroxymethyl)-6,6,9a-trimethyl-4,5,5a,7,8,9-hexahydro-1H-naphtho[1,2-g][2]benzofuran-3-one

(1R,5aS,9aS)-10,11-dihydroxy-1-(hydroxymethyl)-6,6,9a-trimethyl-4,5,5a,7,8,9-hexahydro-1H-naphtho[1,2-g][2]benzofuran-3-one (PubChem CID 127039544) has the molecular formula C20H26O5 and a molecular weight of 346.42 g/mol. Its IUPAC name is (1R,5aS,9aS)-10,11-dihydroxy-1-(hydroxymethyl)-6,6,9a-trimethyl-4,5,5a,7,8,9-hexahydro-1H-naphtho[1,2-g][2]benzofuran-3-one.

Molecular Properties

Compound Name(1R,5aS,9aS)-10,11-dihydroxy-1-(hydroxymethyl)-6,6,9a-trimethyl-4,5,5a,7,8,9-hexahydro-1H-naphtho[1,2-g][2]benzofuran-3-one
PubChem CID127039544
Molecular FormulaC20H26O5
Molecular Weight346.42 g/mol
Exact Mass346.18
IUPAC Name(1R,5aS,9aS)-10,11-dihydroxy-1-(hydroxymethyl)-6,6,9a-trimethyl-4,5,5a,7,8,9-hexahydro-1H-naphtho[1,2-g][2]benzofuran-3-one
SMILESCC1(C)CCC[C@]2(C)c3c(O)c(O)c4c(c3CC[C@@H]12)C(=O)O[C@H]4CO
InChIInChI=1S/C20H26O5/c1-19(2)7-4-8-20(3)12(19)6-5-10-13-14(11(9-21)25-18(13)24)16(22)17(23)15(10)20/h11-12,21-23H,4-9H2,1-3H3/t11-,12-,20-/m0/s1
InChIKeyKBVVUWSGMLMTPO-PVUDRZGPSA-N
XLogP3.33
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.42
LogP ≤ 53.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Analyze (1R,5aS,9aS)-10,11-dihydroxy-1-(hydroxymethyl)-6,6,9a-trimethyl-4,5,5a,7,8,9-hexahydro-1H-naphtho[1,2-g][2]benzofuran-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,5aS,9aS)-10,11-dihydroxy-1-(hydroxymethyl)-6,6,9a-trimethyl-4,5,5a,7,8,9-hexahydro-1H-naphtho[1,2-g][2]benzofuran-3-one?
The IUPAC name of (1R,5aS,9aS)-10,11-dihydroxy-1-(hydroxymethyl)-6,6,9a-trimethyl-4,5,5a,7,8,9-hexahydro-1H-naphtho[1,2-g][2]benzofuran-3-one (CID 127039544) is (1R,5aS,9aS)-10,11-dihydroxy-1-(hydroxymethyl)-6,6,9a-trimethyl-4,5,5a,7,8,9-hexahydro-1H-naphtho[1,2-g][2]benzofuran-3-one.
What is the SMILES notation for (1R,5aS,9aS)-10,11-dihydroxy-1-(hydroxymethyl)-6,6,9a-trimethyl-4,5,5a,7,8,9-hexahydro-1H-naphtho[1,2-g][2]benzofuran-3-one?
The canonical SMILES for (1R,5aS,9aS)-10,11-dihydroxy-1-(hydroxymethyl)-6,6,9a-trimethyl-4,5,5a,7,8,9-hexahydro-1H-naphtho[1,2-g][2]benzofuran-3-one is CC1(C)CCC[C@]2(C)c3c(O)c(O)c4c(c3CC[C@@H]12)C(=O)O[C@H]4CO.
What is the InChIKey of (1R,5aS,9aS)-10,11-dihydroxy-1-(hydroxymethyl)-6,6,9a-trimethyl-4,5,5a,7,8,9-hexahydro-1H-naphtho[1,2-g][2]benzofuran-3-one?
The InChIKey is KBVVUWSGMLMTPO-PVUDRZGPSA-N. The full InChI is InChI=1S/C20H26O5/c1-19(2)7-4-8-20(3)12(19)6-5-10-13-14(11(9-21)25-18(13)24)16(22)17(23)15(10)20/h11-12,21-23H,4-9H2,1-3H3/t11-,12-,20-/m0/s1.
What are the key properties of (1R,5aS,9aS)-10,11-dihydroxy-1-(hydroxymethyl)-6,6,9a-trimethyl-4,5,5a,7,8,9-hexahydro-1H-naphtho[1,2-g][2]benzofuran-3-one?
(1R,5aS,9aS)-10,11-dihydroxy-1-(hydroxymethyl)-6,6,9a-trimethyl-4,5,5a,7,8,9-hexahydro-1H-naphtho[1,2-g][2]benzofuran-3-one has a molecular weight of 346.42 g/mol, XLogP of 3.33, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5aS,9aS)-10,11-dihydroxy-1-(hydroxymethyl)-6,6,9a-trimethyl-4,5,5a,7,8,9-hexahydro-1H-naphtho[1,2-g][2]benzofuran-3-one is sourced from PubChem (CID 127039544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).