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

C20H34O4 — CID 129427191

IUPAC(2S,3aS,4R,5S,5aS,9aR,9bR)-2-[(2S)-2-hydroxybut-3-en-2-yl]-3a,6,6,9a-tetramethyl-2,4,5,5a,7,8,9,9b-octahydro-1H-benzo[e][1]benzofuran-4,5-diol
SMILESC=C[C@](C)(O)[C@@H]1C[C@@H]2[C@]3(C)CCCC(C)(C)[C@@H]3[C@H](O)[C@@H](O)[C@@]2(C)O1
InChIInChI=1S/C20H34O4/c1-7-19(5,23)13-11-12-18(4)10-8-9-17(2,3)15(18)14(21)16(22)20(12,6)24-13/h7,12-16,21-23H,1,8-11H2,2-6H3/t12-,13+,14+,15+,16-,18+,19+,20+/m1/s1
InChIKeyUNORIIWPFZFSEC-OEYLYHFRSA-N
MW338.49 g/mol
LogP2.66
Rot. Bonds2

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

(2S,3aS,4R,5S,5aS,9aR,9bR)-2-[(2S)-2-hydroxybut-3-en-2-yl]-3a,6,6,9a-tetramethyl-2,4,5,5a,7,8,9,9b-octahydro-1H-benzo[e][1]benzofuran-4,5-diol (PubChem CID 129427191) has the molecular formula C20H34O4 and a molecular weight of 338.49 g/mol. Its IUPAC name is (2S,3aS,4R,5S,5aS,9aR,9bR)-2-[(2S)-2-hydroxybut-3-en-2-yl]-3a,6,6,9a-tetramethyl-2,4,5,5a,7,8,9,9b-octahydro-1H-benzo[e][1]benzofuran-4,5-diol.

Molecular Properties

Compound Name(2S,3aS,4R,5S,5aS,9aR,9bR)-2-[(2S)-2-hydroxybut-3-en-2-yl]-3a,6,6,9a-tetramethyl-2,4,5,5a,7,8,9,9b-octahydro-1H-benzo[e][1]benzofuran-4,5-diol
PubChem CID129427191
Molecular FormulaC20H34O4
Molecular Weight338.49 g/mol
Exact Mass338.25
IUPAC Name(2S,3aS,4R,5S,5aS,9aR,9bR)-2-[(2S)-2-hydroxybut-3-en-2-yl]-3a,6,6,9a-tetramethyl-2,4,5,5a,7,8,9,9b-octahydro-1H-benzo[e][1]benzofuran-4,5-diol
SMILESC=C[C@](C)(O)[C@@H]1C[C@@H]2[C@]3(C)CCCC(C)(C)[C@@H]3[C@H](O)[C@@H](O)[C@@]2(C)O1
InChIInChI=1S/C20H34O4/c1-7-19(5,23)13-11-12-18(4)10-8-9-17(2,3)15(18)14(21)16(22)20(12,6)24-13/h7,12-16,21-23H,1,8-11H2,2-6H3/t12-,13+,14+,15+,16-,18+,19+,20+/m1/s1
InChIKeyUNORIIWPFZFSEC-OEYLYHFRSA-N
XLogP2.66
TPSA69.92 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.49
LogP ≤ 52.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2S,3aS,4R,5S,5aS,9aR,9bR)-2-[(2S)-2-hydroxybut-3-en-2-yl]-3a,6,6,9a-tetramethyl-2,4,5,5a,7,8,9,9b-octahydro-1H-benzo[e][1]benzofuran-4,5-diol with MolForge

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Related Compounds

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CID 162935223

Frequently Asked Questions

What is the IUPAC name of (2S,3aS,4R,5S,5aS,9aR,9bR)-2-[(2S)-2-hydroxybut-3-en-2-yl]-3a,6,6,9a-tetramethyl-2,4,5,5a,7,8,9,9b-octahydro-1H-benzo[e][1]benzofuran-4,5-diol?
The IUPAC name of (2S,3aS,4R,5S,5aS,9aR,9bR)-2-[(2S)-2-hydroxybut-3-en-2-yl]-3a,6,6,9a-tetramethyl-2,4,5,5a,7,8,9,9b-octahydro-1H-benzo[e][1]benzofuran-4,5-diol (CID 129427191) is (2S,3aS,4R,5S,5aS,9aR,9bR)-2-[(2S)-2-hydroxybut-3-en-2-yl]-3a,6,6,9a-tetramethyl-2,4,5,5a,7,8,9,9b-octahydro-1H-benzo[e][1]benzofuran-4,5-diol.
What is the SMILES notation for (2S,3aS,4R,5S,5aS,9aR,9bR)-2-[(2S)-2-hydroxybut-3-en-2-yl]-3a,6,6,9a-tetramethyl-2,4,5,5a,7,8,9,9b-octahydro-1H-benzo[e][1]benzofuran-4,5-diol?
The canonical SMILES for (2S,3aS,4R,5S,5aS,9aR,9bR)-2-[(2S)-2-hydroxybut-3-en-2-yl]-3a,6,6,9a-tetramethyl-2,4,5,5a,7,8,9,9b-octahydro-1H-benzo[e][1]benzofuran-4,5-diol is C=C[C@](C)(O)[C@@H]1C[C@@H]2[C@]3(C)CCCC(C)(C)[C@@H]3[C@H](O)[C@@H](O)[C@@]2(C)O1.
What is the InChIKey of (2S,3aS,4R,5S,5aS,9aR,9bR)-2-[(2S)-2-hydroxybut-3-en-2-yl]-3a,6,6,9a-tetramethyl-2,4,5,5a,7,8,9,9b-octahydro-1H-benzo[e][1]benzofuran-4,5-diol?
The InChIKey is UNORIIWPFZFSEC-OEYLYHFRSA-N. The full InChI is InChI=1S/C20H34O4/c1-7-19(5,23)13-11-12-18(4)10-8-9-17(2,3)15(18)14(21)16(22)20(12,6)24-13/h7,12-16,21-23H,1,8-11H2,2-6H3/t12-,13+,14+,15+,16-,18+,19+,20+/m1/s1.
What are the key properties of (2S,3aS,4R,5S,5aS,9aR,9bR)-2-[(2S)-2-hydroxybut-3-en-2-yl]-3a,6,6,9a-tetramethyl-2,4,5,5a,7,8,9,9b-octahydro-1H-benzo[e][1]benzofuran-4,5-diol?
(2S,3aS,4R,5S,5aS,9aR,9bR)-2-[(2S)-2-hydroxybut-3-en-2-yl]-3a,6,6,9a-tetramethyl-2,4,5,5a,7,8,9,9b-octahydro-1H-benzo[e][1]benzofuran-4,5-diol has a molecular weight of 338.49 g/mol, XLogP of 2.66, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3aS,4R,5S,5aS,9aR,9bR)-2-[(2S)-2-hydroxybut-3-en-2-yl]-3a,6,6,9a-tetramethyl-2,4,5,5a,7,8,9,9b-octahydro-1H-benzo[e][1]benzofuran-4,5-diol is sourced from PubChem (CID 129427191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).