[(2R,3S)-3-[(2S,3aR,5aS,9aS,9bR)-3a,6,6,9a-tetramethyl-2,4,5,5a,7,8,9,9b-octahydro-1H-benzo[e][1]benzofuran-2-yl]-3-(hydroxymethyl)oxiran-2-yl]methanol

C20H34O4 — CID 122182481

IUPAC[(2R,3S)-3-[(2S,3aR,5aS,9aS,9bR)-3a,6,6,9a-tetramethyl-2,4,5,5a,7,8,9,9b-octahydro-1H-benzo[e][1]benzofuran-2-yl]-3-(hydroxymethyl)oxiran-2-yl]methanol
SMILESCC1(C)CCC[C@]2(C)[C@H]3C[C@@H]([C@]4(CO)O[C@@H]4CO)O[C@]3(C)CC[C@@H]12
InChIInChI=1S/C20H34O4/c1-17(2)7-5-8-18(3)13(17)6-9-19(4)14(18)10-15(23-19)20(12-22)16(11-21)24-20/h13-16,21-22H,5-12H2,1-4H3/t13-,14+,15-,16+,18-,19+,20-/m0/s1
InChIKeyXFQYFHPEWOWCKX-DYAQGPOSSA-N
MW338.49 g/mol
LogP2.90
Rot. Bonds3

About [(2R,3S)-3-[(2S,3aR,5aS,9aS,9bR)-3a,6,6,9a-tetramethyl-2,4,5,5a,7,8,9,9b-octahydro-1H-benzo[e][1]benzofuran-2-yl]-3-(hydroxymethyl)oxiran-2-yl]methanol

[(2R,3S)-3-[(2S,3aR,5aS,9aS,9bR)-3a,6,6,9a-tetramethyl-2,4,5,5a,7,8,9,9b-octahydro-1H-benzo[e][1]benzofuran-2-yl]-3-(hydroxymethyl)oxiran-2-yl]methanol (PubChem CID 122182481) has the molecular formula C20H34O4 and a molecular weight of 338.49 g/mol. Its IUPAC name is [(2R,3S)-3-[(2S,3aR,5aS,9aS,9bR)-3a,6,6,9a-tetramethyl-2,4,5,5a,7,8,9,9b-octahydro-1H-benzo[e][1]benzofuran-2-yl]-3-(hydroxymethyl)oxiran-2-yl]methanol.

Molecular Properties

Compound Name[(2R,3S)-3-[(2S,3aR,5aS,9aS,9bR)-3a,6,6,9a-tetramethyl-2,4,5,5a,7,8,9,9b-octahydro-1H-benzo[e][1]benzofuran-2-yl]-3-(hydroxymethyl)oxiran-2-yl]methanol
PubChem CID122182481
Molecular FormulaC20H34O4
Molecular Weight338.49 g/mol
Exact Mass338.25
IUPAC Name[(2R,3S)-3-[(2S,3aR,5aS,9aS,9bR)-3a,6,6,9a-tetramethyl-2,4,5,5a,7,8,9,9b-octahydro-1H-benzo[e][1]benzofuran-2-yl]-3-(hydroxymethyl)oxiran-2-yl]methanol
SMILESCC1(C)CCC[C@]2(C)[C@H]3C[C@@H]([C@]4(CO)O[C@@H]4CO)O[C@]3(C)CC[C@@H]12
InChIInChI=1S/C20H34O4/c1-17(2)7-5-8-18(3)13(17)6-9-19(4)14(18)10-15(23-19)20(12-22)16(11-21)24-20/h13-16,21-22H,5-12H2,1-4H3/t13-,14+,15-,16+,18-,19+,20-/m0/s1
InChIKeyXFQYFHPEWOWCKX-DYAQGPOSSA-N
XLogP2.90
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.49
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S)-3-[(2S,3aR,5aS,9aS,9bR)-3a,6,6,9a-tetramethyl-2,4,5,5a,7,8,9,9b-octahydro-1H-benzo[e][1]benzofuran-2-yl]-3-(hydroxymethyl)oxiran-2-yl]methanol?
The IUPAC name of [(2R,3S)-3-[(2S,3aR,5aS,9aS,9bR)-3a,6,6,9a-tetramethyl-2,4,5,5a,7,8,9,9b-octahydro-1H-benzo[e][1]benzofuran-2-yl]-3-(hydroxymethyl)oxiran-2-yl]methanol (CID 122182481) is [(2R,3S)-3-[(2S,3aR,5aS,9aS,9bR)-3a,6,6,9a-tetramethyl-2,4,5,5a,7,8,9,9b-octahydro-1H-benzo[e][1]benzofuran-2-yl]-3-(hydroxymethyl)oxiran-2-yl]methanol.
What is the SMILES notation for [(2R,3S)-3-[(2S,3aR,5aS,9aS,9bR)-3a,6,6,9a-tetramethyl-2,4,5,5a,7,8,9,9b-octahydro-1H-benzo[e][1]benzofuran-2-yl]-3-(hydroxymethyl)oxiran-2-yl]methanol?
The canonical SMILES for [(2R,3S)-3-[(2S,3aR,5aS,9aS,9bR)-3a,6,6,9a-tetramethyl-2,4,5,5a,7,8,9,9b-octahydro-1H-benzo[e][1]benzofuran-2-yl]-3-(hydroxymethyl)oxiran-2-yl]methanol is CC1(C)CCC[C@]2(C)[C@H]3C[C@@H]([C@]4(CO)O[C@@H]4CO)O[C@]3(C)CC[C@@H]12.
What is the InChIKey of [(2R,3S)-3-[(2S,3aR,5aS,9aS,9bR)-3a,6,6,9a-tetramethyl-2,4,5,5a,7,8,9,9b-octahydro-1H-benzo[e][1]benzofuran-2-yl]-3-(hydroxymethyl)oxiran-2-yl]methanol?
The InChIKey is XFQYFHPEWOWCKX-DYAQGPOSSA-N. The full InChI is InChI=1S/C20H34O4/c1-17(2)7-5-8-18(3)13(17)6-9-19(4)14(18)10-15(23-19)20(12-22)16(11-21)24-20/h13-16,21-22H,5-12H2,1-4H3/t13-,14+,15-,16+,18-,19+,20-/m0/s1.
What are the key properties of [(2R,3S)-3-[(2S,3aR,5aS,9aS,9bR)-3a,6,6,9a-tetramethyl-2,4,5,5a,7,8,9,9b-octahydro-1H-benzo[e][1]benzofuran-2-yl]-3-(hydroxymethyl)oxiran-2-yl]methanol?
[(2R,3S)-3-[(2S,3aR,5aS,9aS,9bR)-3a,6,6,9a-tetramethyl-2,4,5,5a,7,8,9,9b-octahydro-1H-benzo[e][1]benzofuran-2-yl]-3-(hydroxymethyl)oxiran-2-yl]methanol has a molecular weight of 338.49 g/mol, XLogP of 2.90, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S)-3-[(2S,3aR,5aS,9aS,9bR)-3a,6,6,9a-tetramethyl-2,4,5,5a,7,8,9,9b-octahydro-1H-benzo[e][1]benzofuran-2-yl]-3-(hydroxymethyl)oxiran-2-yl]methanol is sourced from PubChem (CID 122182481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).