(3aS)-7-[(E)-3-[(2E,4E)-hexa-2,4-dienoxy]prop-1-enyl]-1,3,3a,6-tetrahydro-2-benzofuran

C17H22O2 — CID 10753702

IUPAC(3aS)-7-[(E)-3-[(2E,4E)-hexa-2,4-dienoxy]prop-1-enyl]-1,3,3a,6-tetrahydro-2-benzofuran
SMILESC/C=C/C=C/COC/C=C/C1=C2COC[C@H]2C=CC1
InChIInChI=1S/C17H22O2/c1-2-3-4-5-11-18-12-7-10-15-8-6-9-16-13-19-14-17(15)16/h2-7,9-10,16H,8,11-14H2,1H3/b3-2+,5-4+,10-7+/t16-/m1/s1
InChIKeyZKVHVJCWEKCWTQ-DRERAEFFSA-N
MW258.36 g/mol
LogP3.59
Rot. Bonds6

About (3aS)-7-[(E)-3-[(2E,4E)-hexa-2,4-dienoxy]prop-1-enyl]-1,3,3a,6-tetrahydro-2-benzofuran

(3aS)-7-[(E)-3-[(2E,4E)-hexa-2,4-dienoxy]prop-1-enyl]-1,3,3a,6-tetrahydro-2-benzofuran (PubChem CID 10753702) has the molecular formula C17H22O2 and a molecular weight of 258.36 g/mol. Its IUPAC name is (3aS)-7-[(E)-3-[(2E,4E)-hexa-2,4-dienoxy]prop-1-enyl]-1,3,3a,6-tetrahydro-2-benzofuran.

Molecular Properties

Compound Name(3aS)-7-[(E)-3-[(2E,4E)-hexa-2,4-dienoxy]prop-1-enyl]-1,3,3a,6-tetrahydro-2-benzofuran
PubChem CID10753702
Molecular FormulaC17H22O2
Molecular Weight258.36 g/mol
Exact Mass258.16
IUPAC Name(3aS)-7-[(E)-3-[(2E,4E)-hexa-2,4-dienoxy]prop-1-enyl]-1,3,3a,6-tetrahydro-2-benzofuran
SMILESC/C=C/C=C/COC/C=C/C1=C2COC[C@H]2C=CC1
InChIInChI=1S/C17H22O2/c1-2-3-4-5-11-18-12-7-10-15-8-6-9-16-13-19-14-17(15)16/h2-7,9-10,16H,8,11-14H2,1H3/b3-2+,5-4+,10-7+/t16-/m1/s1
InChIKeyZKVHVJCWEKCWTQ-DRERAEFFSA-N
XLogP3.59
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.36
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(3aS,4Z,6R,7E,9E)-6-methyl-8-(prop-2-enoxymethyl)-1,3,3a,6-tetrahydrocycloocta[c]furan
CID 101190186
Tetrahydroisobenzofuran
CID 22708525
Dihydrocyclopenta(C)pyrane
CID 67724778
5-Fluoro-2-(2-methylbutoxymethyl)cyclohexa-1,3-diene
CID 138484399
1,3,4a,5,7,7a-Hexahydrofuro[3,4-f][2]benzofuran
CID 10702165
(3aS,6R)-6-methyl-1,3,3a,6-tetrahydro-2-benzofuran
CID 10725397
(3aS,4Z,6R,7E,9E)-8-[[(2E,4E)-hexa-2,4-dienoxy]methyl]-6-methyl-1,3,3a,6-tetrahydrocycloocta[c]furan
CID 11196563
6-(Prop-2-enoxymethyl)-1,3,3a,4-tetrahydro-2-benzofuran
CID 11332995
(3aS,4Z,6S,7Z,9E)-6-methyl-1,3,3a,6-tetrahydrocycloocta[c]furan
CID 16106066
6-Methyl-1,3,3a,6-tetrahydro-2-benzofuran
CID 23624501
(3aS,6R)-7-ethyl-6-methyl-1,3,3a,6-tetrahydro-2-benzofuran
CID 100935807
(3aS,4Z,6R,7Z,9E)-6-methyl-8-propyl-1,3,3a,6-tetrahydrocycloocta[c]furan
CID 101190188

Frequently Asked Questions

What is the IUPAC name of (3aS)-7-[(E)-3-[(2E,4E)-hexa-2,4-dienoxy]prop-1-enyl]-1,3,3a,6-tetrahydro-2-benzofuran?
The IUPAC name of (3aS)-7-[(E)-3-[(2E,4E)-hexa-2,4-dienoxy]prop-1-enyl]-1,3,3a,6-tetrahydro-2-benzofuran (CID 10753702) is (3aS)-7-[(E)-3-[(2E,4E)-hexa-2,4-dienoxy]prop-1-enyl]-1,3,3a,6-tetrahydro-2-benzofuran.
What is the SMILES notation for (3aS)-7-[(E)-3-[(2E,4E)-hexa-2,4-dienoxy]prop-1-enyl]-1,3,3a,6-tetrahydro-2-benzofuran?
The canonical SMILES for (3aS)-7-[(E)-3-[(2E,4E)-hexa-2,4-dienoxy]prop-1-enyl]-1,3,3a,6-tetrahydro-2-benzofuran is C/C=C/C=C/COC/C=C/C1=C2COC[C@H]2C=CC1.
What is the InChIKey of (3aS)-7-[(E)-3-[(2E,4E)-hexa-2,4-dienoxy]prop-1-enyl]-1,3,3a,6-tetrahydro-2-benzofuran?
The InChIKey is ZKVHVJCWEKCWTQ-DRERAEFFSA-N. The full InChI is InChI=1S/C17H22O2/c1-2-3-4-5-11-18-12-7-10-15-8-6-9-16-13-19-14-17(15)16/h2-7,9-10,16H,8,11-14H2,1H3/b3-2+,5-4+,10-7+/t16-/m1/s1.
What are the key properties of (3aS)-7-[(E)-3-[(2E,4E)-hexa-2,4-dienoxy]prop-1-enyl]-1,3,3a,6-tetrahydro-2-benzofuran?
(3aS)-7-[(E)-3-[(2E,4E)-hexa-2,4-dienoxy]prop-1-enyl]-1,3,3a,6-tetrahydro-2-benzofuran has a molecular weight of 258.36 g/mol, XLogP of 3.59, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS)-7-[(E)-3-[(2E,4E)-hexa-2,4-dienoxy]prop-1-enyl]-1,3,3a,6-tetrahydro-2-benzofuran is sourced from PubChem (CID 10753702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).