(E)-1-[(1R)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-1-yl]hept-1-en-6-yn-3-ol

C18H20O2 — CID 155258430

IUPAC(E)-1-[(1R)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-1-yl]hept-1-en-6-yn-3-ol
SMILESC#CCCC(O)/C=C/[C@H]1CCC2Oc3ccccc3C21
InChIInChI=1S/C18H20O2/c1-2-3-6-14(19)11-9-13-10-12-17-18(13)15-7-4-5-8-16(15)20-17/h1,4-5,7-9,11,13-14,17-19H,3,6,10,12H2/b11-9+/t13-,14?,17?,18?/m0/s1
InChIKeyANVHVXMZFGQVCD-YDQXFLPVSA-N
MW268.36 g/mol
LogP3.27
Rot. Bonds4

About (E)-1-[(1R)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-1-yl]hept-1-en-6-yn-3-ol

(E)-1-[(1R)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-1-yl]hept-1-en-6-yn-3-ol (PubChem CID 155258430) has the molecular formula C18H20O2 and a molecular weight of 268.36 g/mol. Its IUPAC name is (E)-1-[(1R)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-1-yl]hept-1-en-6-yn-3-ol.

Molecular Properties

Compound Name(E)-1-[(1R)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-1-yl]hept-1-en-6-yn-3-ol
PubChem CID155258430
Molecular FormulaC18H20O2
Molecular Weight268.36 g/mol
Exact Mass268.15
IUPAC Name(E)-1-[(1R)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-1-yl]hept-1-en-6-yn-3-ol
SMILESC#CCCC(O)/C=C/[C@H]1CCC2Oc3ccccc3C21
InChIInChI=1S/C18H20O2/c1-2-3-6-14(19)11-9-13-10-12-17-18(13)15-7-4-5-8-16(15)20-17/h1,4-5,7-9,11,13-14,17-19H,3,6,10,12H2/b11-9+/t13-,14?,17?,18?/m0/s1
InChIKeyANVHVXMZFGQVCD-YDQXFLPVSA-N
XLogP3.27
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.36
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-1-[(1R)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-1-yl]hept-1-en-6-yn-3-ol?
The IUPAC name of (E)-1-[(1R)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-1-yl]hept-1-en-6-yn-3-ol (CID 155258430) is (E)-1-[(1R)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-1-yl]hept-1-en-6-yn-3-ol.
What is the SMILES notation for (E)-1-[(1R)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-1-yl]hept-1-en-6-yn-3-ol?
The canonical SMILES for (E)-1-[(1R)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-1-yl]hept-1-en-6-yn-3-ol is C#CCCC(O)/C=C/[C@H]1CCC2Oc3ccccc3C21.
What is the InChIKey of (E)-1-[(1R)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-1-yl]hept-1-en-6-yn-3-ol?
The InChIKey is ANVHVXMZFGQVCD-YDQXFLPVSA-N. The full InChI is InChI=1S/C18H20O2/c1-2-3-6-14(19)11-9-13-10-12-17-18(13)15-7-4-5-8-16(15)20-17/h1,4-5,7-9,11,13-14,17-19H,3,6,10,12H2/b11-9+/t13-,14?,17?,18?/m0/s1.
What are the key properties of (E)-1-[(1R)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-1-yl]hept-1-en-6-yn-3-ol?
(E)-1-[(1R)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-1-yl]hept-1-en-6-yn-3-ol has a molecular weight of 268.36 g/mol, XLogP of 3.27, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[(1R)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-1-yl]hept-1-en-6-yn-3-ol is sourced from PubChem (CID 155258430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).