(2S,3aS,5R,5aR,9aR)-5-but-3-enyl-2-prop-2-enyl-3,4,5,5a,6,9-hexahydro-2H-indeno[7a,1-b]furan-3a-ol

C18H26O2 — CID 166753579

IUPAC(2S,3aS,5R,5aR,9aR)-5-but-3-enyl-2-prop-2-enyl-3,4,5,5a,6,9-hexahydro-2H-indeno[7a,1-b]furan-3a-ol
SMILESC=CCC[C@@H]1C[C@]2(O)C[C@H](CC=C)O[C@@]23CC=CC[C@H]13
InChIInChI=1S/C18H26O2/c1-3-5-9-14-12-17(19)13-15(8-4-2)20-18(17)11-7-6-10-16(14)18/h3-4,6-7,14-16,19H,1-2,5,8-13H2/t14-,15+,16-,17+,18-/m1/s1
InChIKeyZKQPALQDRWWJTO-MDMSPXHWSA-N
MW274.40 g/mol
LogP3.77
Rot. Bonds5

About (2S,3aS,5R,5aR,9aR)-5-but-3-enyl-2-prop-2-enyl-3,4,5,5a,6,9-hexahydro-2H-indeno[7a,1-b]furan-3a-ol

(2S,3aS,5R,5aR,9aR)-5-but-3-enyl-2-prop-2-enyl-3,4,5,5a,6,9-hexahydro-2H-indeno[7a,1-b]furan-3a-ol (PubChem CID 166753579) has the molecular formula C18H26O2 and a molecular weight of 274.40 g/mol. Its IUPAC name is (2S,3aS,5R,5aR,9aR)-5-but-3-enyl-2-prop-2-enyl-3,4,5,5a,6,9-hexahydro-2H-indeno[7a,1-b]furan-3a-ol.

Molecular Properties

Compound Name(2S,3aS,5R,5aR,9aR)-5-but-3-enyl-2-prop-2-enyl-3,4,5,5a,6,9-hexahydro-2H-indeno[7a,1-b]furan-3a-ol
PubChem CID166753579
Molecular FormulaC18H26O2
Molecular Weight274.40 g/mol
Exact Mass274.19
IUPAC Name(2S,3aS,5R,5aR,9aR)-5-but-3-enyl-2-prop-2-enyl-3,4,5,5a,6,9-hexahydro-2H-indeno[7a,1-b]furan-3a-ol
SMILESC=CCC[C@@H]1C[C@]2(O)C[C@H](CC=C)O[C@@]23CC=CC[C@H]13
InChIInChI=1S/C18H26O2/c1-3-5-9-14-12-17(19)13-15(8-4-2)20-18(17)11-7-6-10-16(14)18/h3-4,6-7,14-16,19H,1-2,5,8-13H2/t14-,15+,16-,17+,18-/m1/s1
InChIKeyZKQPALQDRWWJTO-MDMSPXHWSA-N
XLogP3.77
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.40
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (2S,3aS,5R,5aR,9aR)-5-but-3-enyl-2-prop-2-enyl-3,4,5,5a,6,9-hexahydro-2H-indeno[7a,1-b]furan-3a-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3aS,5R,5aR,9aR)-5-but-3-enyl-2-prop-2-enyl-3,4,5,5a,6,9-hexahydro-2H-indeno[7a,1-b]furan-3a-ol?
The IUPAC name of (2S,3aS,5R,5aR,9aR)-5-but-3-enyl-2-prop-2-enyl-3,4,5,5a,6,9-hexahydro-2H-indeno[7a,1-b]furan-3a-ol (CID 166753579) is (2S,3aS,5R,5aR,9aR)-5-but-3-enyl-2-prop-2-enyl-3,4,5,5a,6,9-hexahydro-2H-indeno[7a,1-b]furan-3a-ol.
What is the SMILES notation for (2S,3aS,5R,5aR,9aR)-5-but-3-enyl-2-prop-2-enyl-3,4,5,5a,6,9-hexahydro-2H-indeno[7a,1-b]furan-3a-ol?
The canonical SMILES for (2S,3aS,5R,5aR,9aR)-5-but-3-enyl-2-prop-2-enyl-3,4,5,5a,6,9-hexahydro-2H-indeno[7a,1-b]furan-3a-ol is C=CCC[C@@H]1C[C@]2(O)C[C@H](CC=C)O[C@@]23CC=CC[C@H]13.
What is the InChIKey of (2S,3aS,5R,5aR,9aR)-5-but-3-enyl-2-prop-2-enyl-3,4,5,5a,6,9-hexahydro-2H-indeno[7a,1-b]furan-3a-ol?
The InChIKey is ZKQPALQDRWWJTO-MDMSPXHWSA-N. The full InChI is InChI=1S/C18H26O2/c1-3-5-9-14-12-17(19)13-15(8-4-2)20-18(17)11-7-6-10-16(14)18/h3-4,6-7,14-16,19H,1-2,5,8-13H2/t14-,15+,16-,17+,18-/m1/s1.
What are the key properties of (2S,3aS,5R,5aR,9aR)-5-but-3-enyl-2-prop-2-enyl-3,4,5,5a,6,9-hexahydro-2H-indeno[7a,1-b]furan-3a-ol?
(2S,3aS,5R,5aR,9aR)-5-but-3-enyl-2-prop-2-enyl-3,4,5,5a,6,9-hexahydro-2H-indeno[7a,1-b]furan-3a-ol has a molecular weight of 274.40 g/mol, XLogP of 3.77, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3aS,5R,5aR,9aR)-5-but-3-enyl-2-prop-2-enyl-3,4,5,5a,6,9-hexahydro-2H-indeno[7a,1-b]furan-3a-ol is sourced from PubChem (CID 166753579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).