(Z)-2-[(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]but-2-ene-1,4-diol

C20H34O3 — CID 122182471

IUPAC(Z)-2-[(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]but-2-ene-1,4-diol
SMILESCC1(C)CCC[C@]2(C)[C@H]3C[C@@H](/C(=C\CO)CO)O[C@]3(C)CC[C@@H]12
InChIInChI=1S/C20H34O3/c1-18(2)8-5-9-19(3)16(18)6-10-20(4)17(19)12-15(23-20)14(13-22)7-11-21/h7,15-17,21-22H,5-6,8-13H2,1-4H3/b14-7-/t15-,16-,17+,19-,20+/m0/s1
InChIKeyVDJRQWPXKKTRLI-TXIOFQNSSA-N
MW322.49 g/mol
LogP3.69
Rot. Bonds3

About (Z)-2-[(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]but-2-ene-1,4-diol

(Z)-2-[(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]but-2-ene-1,4-diol (PubChem CID 122182471) has the molecular formula C20H34O3 and a molecular weight of 322.49 g/mol. Its IUPAC name is (Z)-2-[(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]but-2-ene-1,4-diol.

Molecular Properties

Compound Name(Z)-2-[(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]but-2-ene-1,4-diol
PubChem CID122182471
Molecular FormulaC20H34O3
Molecular Weight322.49 g/mol
Exact Mass322.25
IUPAC Name(Z)-2-[(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]but-2-ene-1,4-diol
SMILESCC1(C)CCC[C@]2(C)[C@H]3C[C@@H](/C(=C\CO)CO)O[C@]3(C)CC[C@@H]12
InChIInChI=1S/C20H34O3/c1-18(2)8-5-9-19(3)16(18)6-10-20(4)17(19)12-15(23-20)14(13-22)7-11-21/h7,15-17,21-22H,5-6,8-13H2,1-4H3/b14-7-/t15-,16-,17+,19-,20+/m0/s1
InChIKeyVDJRQWPXKKTRLI-TXIOFQNSSA-N
XLogP3.69
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.49
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (Z)-2-[(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]but-2-ene-1,4-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (Z)-2-[(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]but-2-ene-1,4-diol?
The IUPAC name of (Z)-2-[(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]but-2-ene-1,4-diol (CID 122182471) is (Z)-2-[(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]but-2-ene-1,4-diol.
What is the SMILES notation for (Z)-2-[(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]but-2-ene-1,4-diol?
The canonical SMILES for (Z)-2-[(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]but-2-ene-1,4-diol is CC1(C)CCC[C@]2(C)[C@H]3C[C@@H](/C(=C\CO)CO)O[C@]3(C)CC[C@@H]12.
What is the InChIKey of (Z)-2-[(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]but-2-ene-1,4-diol?
The InChIKey is VDJRQWPXKKTRLI-TXIOFQNSSA-N. The full InChI is InChI=1S/C20H34O3/c1-18(2)8-5-9-19(3)16(18)6-10-20(4)17(19)12-15(23-20)14(13-22)7-11-21/h7,15-17,21-22H,5-6,8-13H2,1-4H3/b14-7-/t15-,16-,17+,19-,20+/m0/s1.
What are the key properties of (Z)-2-[(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]but-2-ene-1,4-diol?
(Z)-2-[(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]but-2-ene-1,4-diol has a molecular weight of 322.49 g/mol, XLogP of 3.69, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-[(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]but-2-ene-1,4-diol is sourced from PubChem (CID 122182471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).