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

C18H24O2 — CID 11196563

IUPAC(3aS,4Z,6R,7E,9E)-8-[[(2E,4E)-hexa-2,4-dienoxy]methyl]-6-methyl-1,3,3a,6-tetrahydrocycloocta[c]furan
SMILESC/C=C/C=C/COCC1=C/[C@H](C)/C=C\[C@@H]2COC\C2=C\1
InChIInChI=1S/C18H24O2/c1-3-4-5-6-9-19-12-16-10-15(2)7-8-17-13-20-14-18(17)11-16/h3-8,10-11,15,17H,9,12-14H2,1-2H3/b4-3+,6-5+,8-7-,16-10+,18-11-/t15-,17-/m1/s1
InChIKeySKEWIBYSMRCJAT-BTBZASNQSA-N
MW272.39 g/mol
LogP3.84
Rot. Bonds5

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

(3aS,4Z,6R,7E,9E)-8-[[(2E,4E)-hexa-2,4-dienoxy]methyl]-6-methyl-1,3,3a,6-tetrahydrocycloocta[c]furan (PubChem CID 11196563) has the molecular formula C18H24O2 and a molecular weight of 272.39 g/mol. Its IUPAC name is (3aS,4Z,6R,7E,9E)-8-[[(2E,4E)-hexa-2,4-dienoxy]methyl]-6-methyl-1,3,3a,6-tetrahydrocycloocta[c]furan.

Molecular Properties

Compound Name(3aS,4Z,6R,7E,9E)-8-[[(2E,4E)-hexa-2,4-dienoxy]methyl]-6-methyl-1,3,3a,6-tetrahydrocycloocta[c]furan
PubChem CID11196563
Molecular FormulaC18H24O2
Molecular Weight272.39 g/mol
Exact Mass272.18
IUPAC Name(3aS,4Z,6R,7E,9E)-8-[[(2E,4E)-hexa-2,4-dienoxy]methyl]-6-methyl-1,3,3a,6-tetrahydrocycloocta[c]furan
SMILESC/C=C/C=C/COCC1=C/[C@H](C)/C=C\[C@@H]2COC\C2=C\1
InChIInChI=1S/C18H24O2/c1-3-4-5-6-9-19-12-16-10-15(2)7-8-17-13-20-14-18(17)11-16/h3-8,10-11,15,17H,9,12-14H2,1-2H3/b4-3+,6-5+,8-7-,16-10+,18-11-/t15-,17-/m1/s1
InChIKeySKEWIBYSMRCJAT-BTBZASNQSA-N
XLogP3.84
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.39
LogP ≤ 53.84
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'}

Analyze (3aS,4Z,6R,7E,9E)-8-[[(2E,4E)-hexa-2,4-dienoxy]methyl]-6-methyl-1,3,3a,6-tetrahydrocycloocta[c]furan with MolForge

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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
(3aS,4Z,6S,7Z,9E)-6-methyl-1,3,3a,6-tetrahydrocycloocta[c]furan
CID 16106066
[(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
(4Z)-3-ethenyl-4-pentylideneoxolane
CID 134995544
(4Z)-3-[(E)-but-1-enyl]-4-(ethoxymethylidene)oxolane
CID 135057221
1-(Butoxymethyl)cyclopenta-1,3-diene
CID 12524800
2-(Butoxymethyl)cyclopenta-1,3-diene
CID 22555387
1,2-Bis(methoxymethyl)cyclopenta-1,3-diene
CID 67203274
(3E,5R)-3-(methoxymethyl)-5-methylhepta-1,3-diene
CID 88870770

Frequently Asked Questions

What is the IUPAC name of (3aS,4Z,6R,7E,9E)-8-[[(2E,4E)-hexa-2,4-dienoxy]methyl]-6-methyl-1,3,3a,6-tetrahydrocycloocta[c]furan?
The IUPAC name of (3aS,4Z,6R,7E,9E)-8-[[(2E,4E)-hexa-2,4-dienoxy]methyl]-6-methyl-1,3,3a,6-tetrahydrocycloocta[c]furan (CID 11196563) is (3aS,4Z,6R,7E,9E)-8-[[(2E,4E)-hexa-2,4-dienoxy]methyl]-6-methyl-1,3,3a,6-tetrahydrocycloocta[c]furan.
What is the SMILES notation for (3aS,4Z,6R,7E,9E)-8-[[(2E,4E)-hexa-2,4-dienoxy]methyl]-6-methyl-1,3,3a,6-tetrahydrocycloocta[c]furan?
The canonical SMILES for (3aS,4Z,6R,7E,9E)-8-[[(2E,4E)-hexa-2,4-dienoxy]methyl]-6-methyl-1,3,3a,6-tetrahydrocycloocta[c]furan is C/C=C/C=C/COCC1=C/[C@H](C)/C=C\[C@@H]2COC\C2=C\1.
What is the InChIKey of (3aS,4Z,6R,7E,9E)-8-[[(2E,4E)-hexa-2,4-dienoxy]methyl]-6-methyl-1,3,3a,6-tetrahydrocycloocta[c]furan?
The InChIKey is SKEWIBYSMRCJAT-BTBZASNQSA-N. The full InChI is InChI=1S/C18H24O2/c1-3-4-5-6-9-19-12-16-10-15(2)7-8-17-13-20-14-18(17)11-16/h3-8,10-11,15,17H,9,12-14H2,1-2H3/b4-3+,6-5+,8-7-,16-10+,18-11-/t15-,17-/m1/s1.
What are the key properties of (3aS,4Z,6R,7E,9E)-8-[[(2E,4E)-hexa-2,4-dienoxy]methyl]-6-methyl-1,3,3a,6-tetrahydrocycloocta[c]furan?
(3aS,4Z,6R,7E,9E)-8-[[(2E,4E)-hexa-2,4-dienoxy]methyl]-6-methyl-1,3,3a,6-tetrahydrocycloocta[c]furan has a molecular weight of 272.39 g/mol, XLogP of 3.84, 5 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)-8-[[(2E,4E)-hexa-2,4-dienoxy]methyl]-6-methyl-1,3,3a,6-tetrahydrocycloocta[c]furan is sourced from PubChem (CID 11196563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).