(3aS,4Z,6R,7E,9E)-6-methyl-8-(prop-2-enoxymethyl)-1,3,3a,6-tetrahydrocycloocta[c]furan

C15H20O2 — CID 101190186

IUPAC(3aS,4Z,6R,7E,9E)-6-methyl-8-(prop-2-enoxymethyl)-1,3,3a,6-tetrahydrocycloocta[c]furan
SMILESC=CCOCC1=C/[C@H](C)/C=C\[C@@H]2COC\C2=C\1
InChIInChI=1S/C15H20O2/c1-3-6-16-9-13-7-12(2)4-5-14-10-17-11-15(14)8-13/h3-5,7-8,12,14H,1,6,9-11H2,2H3/b5-4-,13-7+,15-8-/t12-,14-/m1/s1
InChIKeyILPXEXXLWQHFJI-YRHGHEJOSA-N
MW232.32 g/mol
LogP2.89
Rot. Bonds4

About (3aS,4Z,6R,7E,9E)-6-methyl-8-(prop-2-enoxymethyl)-1,3,3a,6-tetrahydrocycloocta[c]furan

(3aS,4Z,6R,7E,9E)-6-methyl-8-(prop-2-enoxymethyl)-1,3,3a,6-tetrahydrocycloocta[c]furan (PubChem CID 101190186) has the molecular formula C15H20O2 and a molecular weight of 232.32 g/mol. Its IUPAC name is (3aS,4Z,6R,7E,9E)-6-methyl-8-(prop-2-enoxymethyl)-1,3,3a,6-tetrahydrocycloocta[c]furan.

Molecular Properties

Compound Name(3aS,4Z,6R,7E,9E)-6-methyl-8-(prop-2-enoxymethyl)-1,3,3a,6-tetrahydrocycloocta[c]furan
PubChem CID101190186
Molecular FormulaC15H20O2
Molecular Weight232.32 g/mol
Exact Mass232.15
IUPAC Name(3aS,4Z,6R,7E,9E)-6-methyl-8-(prop-2-enoxymethyl)-1,3,3a,6-tetrahydrocycloocta[c]furan
SMILESC=CCOCC1=C/[C@H](C)/C=C\[C@@H]2COC\C2=C\1
InChIInChI=1S/C15H20O2/c1-3-6-16-9-13-7-12(2)4-5-14-10-17-11-15(14)8-13/h3-5,7-8,12,14H,1,6,9-11H2,2H3/b5-4-,13-7+,15-8-/t12-,14-/m1/s1
InChIKeyILPXEXXLWQHFJI-YRHGHEJOSA-N
XLogP2.89
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.32
LogP ≤ 52.89
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'}

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Related Compounds

5-Fluoro-2-(2-methylbutoxymethyl)cyclohexa-1,3-diene
CID 138484399
(2E,4Z)-3-(2-fluoroethoxymethyl)-7-methyl-6-methylideneocta-2,4-diene
CID 142308970
(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
(4Z)-3-[(E)-2-but-2-ynoxyethenyl]-4-ethylideneoxolane
CID 11367532
(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,4Z,6R,7E,9E)-6-methyl-1,3,3a,6-tetrahydrocycloocta[c]furan-8-yl]methoxy-trimethylsilane
CID 101190187
(3aS,4Z,6R,7Z,9E)-6-methyl-8-propyl-1,3,3a,6-tetrahydrocycloocta[c]furan
CID 101190188
(3Z,4R)-3-pentylidene-4-[(E)-prop-1-enyl]oxolane
CID 102509710
(3Z)-3-ethylidene-4-[(E)-prop-1-enyl]oxolane
CID 134931636

Frequently Asked Questions

What is the IUPAC name of (3aS,4Z,6R,7E,9E)-6-methyl-8-(prop-2-enoxymethyl)-1,3,3a,6-tetrahydrocycloocta[c]furan?
The IUPAC name of (3aS,4Z,6R,7E,9E)-6-methyl-8-(prop-2-enoxymethyl)-1,3,3a,6-tetrahydrocycloocta[c]furan (CID 101190186) is (3aS,4Z,6R,7E,9E)-6-methyl-8-(prop-2-enoxymethyl)-1,3,3a,6-tetrahydrocycloocta[c]furan.
What is the SMILES notation for (3aS,4Z,6R,7E,9E)-6-methyl-8-(prop-2-enoxymethyl)-1,3,3a,6-tetrahydrocycloocta[c]furan?
The canonical SMILES for (3aS,4Z,6R,7E,9E)-6-methyl-8-(prop-2-enoxymethyl)-1,3,3a,6-tetrahydrocycloocta[c]furan is C=CCOCC1=C/[C@H](C)/C=C\[C@@H]2COC\C2=C\1.
What is the InChIKey of (3aS,4Z,6R,7E,9E)-6-methyl-8-(prop-2-enoxymethyl)-1,3,3a,6-tetrahydrocycloocta[c]furan?
The InChIKey is ILPXEXXLWQHFJI-YRHGHEJOSA-N. The full InChI is InChI=1S/C15H20O2/c1-3-6-16-9-13-7-12(2)4-5-14-10-17-11-15(14)8-13/h3-5,7-8,12,14H,1,6,9-11H2,2H3/b5-4-,13-7+,15-8-/t12-,14-/m1/s1.
What are the key properties of (3aS,4Z,6R,7E,9E)-6-methyl-8-(prop-2-enoxymethyl)-1,3,3a,6-tetrahydrocycloocta[c]furan?
(3aS,4Z,6R,7E,9E)-6-methyl-8-(prop-2-enoxymethyl)-1,3,3a,6-tetrahydrocycloocta[c]furan has a molecular weight of 232.32 g/mol, XLogP of 2.89, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4Z,6R,7E,9E)-6-methyl-8-(prop-2-enoxymethyl)-1,3,3a,6-tetrahydrocycloocta[c]furan is sourced from PubChem (CID 101190186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).