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

C14H20O — CID 101190188

IUPAC(3aS,4Z,6R,7Z,9E)-6-methyl-8-propyl-1,3,3a,6-tetrahydrocycloocta[c]furan
SMILESCCCC1=C/[C@H](C)/C=C\[C@@H]2COC\C2=C\1
InChIInChI=1S/C14H20O/c1-3-4-12-7-11(2)5-6-13-9-15-10-14(13)8-12/h5-8,11,13H,3-4,9-10H2,1-2H3/b6-5-,12-7-,14-8-/t11-,13-/m1/s1
InChIKeyNODHBZVGDPLNPV-KCAZLYHVSA-N
MW204.31 g/mol
LogP3.49
Rot. Bonds2

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

(3aS,4Z,6R,7Z,9E)-6-methyl-8-propyl-1,3,3a,6-tetrahydrocycloocta[c]furan (PubChem CID 101190188) has the molecular formula C14H20O and a molecular weight of 204.31 g/mol. Its IUPAC name is (3aS,4Z,6R,7Z,9E)-6-methyl-8-propyl-1,3,3a,6-tetrahydrocycloocta[c]furan.

Molecular Properties

Compound Name(3aS,4Z,6R,7Z,9E)-6-methyl-8-propyl-1,3,3a,6-tetrahydrocycloocta[c]furan
PubChem CID101190188
Molecular FormulaC14H20O
Molecular Weight204.31 g/mol
Exact Mass204.15
IUPAC Name(3aS,4Z,6R,7Z,9E)-6-methyl-8-propyl-1,3,3a,6-tetrahydrocycloocta[c]furan
SMILESCCCC1=C/[C@H](C)/C=C\[C@@H]2COC\C2=C\1
InChIInChI=1S/C14H20O/c1-3-4-12-7-11(2)5-6-13-9-15-10-14(13)8-12/h5-8,11,13H,3-4,9-10H2,1-2H3/b6-5-,12-7-,14-8-/t11-,13-/m1/s1
InChIKeyNODHBZVGDPLNPV-KCAZLYHVSA-N
XLogP3.49
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.31
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (3aS,4Z,6R,7Z,9E)-6-methyl-8-propyl-1,3,3a,6-tetrahydrocycloocta[c]furan with MolForge

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Related Compounds

Marmelo oxide B
CID 14379831
Marmelo oxide A
CID 14379832
4-Methyl-2-(3-methylbuta-1,3-dienyl)oxolane
CID 86247097
4-methyl-2-[(1Z)-3-methylbuta-1,3-dienyl]oxolane
CID 131751905
(3aS,4Z,6R,7E,9E)-6-methyl-8-(prop-2-enoxymethyl)-1,3,3a,6-tetrahydrocycloocta[c]furan
CID 101190186
Tetrahydroisobenzofuran
CID 22708525
1-Butoxy-2,6-dimethyl-2,7-octadiene
CID 91083555
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

Frequently Asked Questions

What is the IUPAC name of (3aS,4Z,6R,7Z,9E)-6-methyl-8-propyl-1,3,3a,6-tetrahydrocycloocta[c]furan?
The IUPAC name of (3aS,4Z,6R,7Z,9E)-6-methyl-8-propyl-1,3,3a,6-tetrahydrocycloocta[c]furan (CID 101190188) is (3aS,4Z,6R,7Z,9E)-6-methyl-8-propyl-1,3,3a,6-tetrahydrocycloocta[c]furan.
What is the SMILES notation for (3aS,4Z,6R,7Z,9E)-6-methyl-8-propyl-1,3,3a,6-tetrahydrocycloocta[c]furan?
The canonical SMILES for (3aS,4Z,6R,7Z,9E)-6-methyl-8-propyl-1,3,3a,6-tetrahydrocycloocta[c]furan is CCCC1=C/[C@H](C)/C=C\[C@@H]2COC\C2=C\1.
What is the InChIKey of (3aS,4Z,6R,7Z,9E)-6-methyl-8-propyl-1,3,3a,6-tetrahydrocycloocta[c]furan?
The InChIKey is NODHBZVGDPLNPV-KCAZLYHVSA-N. The full InChI is InChI=1S/C14H20O/c1-3-4-12-7-11(2)5-6-13-9-15-10-14(13)8-12/h5-8,11,13H,3-4,9-10H2,1-2H3/b6-5-,12-7-,14-8-/t11-,13-/m1/s1.
What are the key properties of (3aS,4Z,6R,7Z,9E)-6-methyl-8-propyl-1,3,3a,6-tetrahydrocycloocta[c]furan?
(3aS,4Z,6R,7Z,9E)-6-methyl-8-propyl-1,3,3a,6-tetrahydrocycloocta[c]furan has a molecular weight of 204.31 g/mol, XLogP of 3.49, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4Z,6R,7Z,9E)-6-methyl-8-propyl-1,3,3a,6-tetrahydrocycloocta[c]furan is sourced from PubChem (CID 101190188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).