(3S,3aS,6aS)-4-ethenyl-6,6-dimethyl-3-(4-methylpent-4-enyl)-2,3,3a,6a-tetrahydrocyclopenta[b]furan

C17H26O — CID 11817460

IUPAC(3S,3aS,6aS)-4-ethenyl-6,6-dimethyl-3-(4-methylpent-4-enyl)-2,3,3a,6a-tetrahydrocyclopenta[b]furan
SMILESC=CC1=CC(C)(C)[C@H]2OC[C@@H](CCCC(=C)C)[C@@H]12
InChIInChI=1S/C17H26O/c1-6-13-10-17(4,5)16-15(13)14(11-18-16)9-7-8-12(2)3/h6,10,14-16H,1-2,7-9,11H2,3-5H3/t14-,15-,16+/m1/s1
InChIKeyUKCFHBGYAYWNHT-OAGGEKHMSA-N
MW246.39 g/mol
LogP4.52
Rot. Bonds5

About (3S,3aS,6aS)-4-ethenyl-6,6-dimethyl-3-(4-methylpent-4-enyl)-2,3,3a,6a-tetrahydrocyclopenta[b]furan

(3S,3aS,6aS)-4-ethenyl-6,6-dimethyl-3-(4-methylpent-4-enyl)-2,3,3a,6a-tetrahydrocyclopenta[b]furan (PubChem CID 11817460) has the molecular formula C17H26O and a molecular weight of 246.39 g/mol. Its IUPAC name is (3S,3aS,6aS)-4-ethenyl-6,6-dimethyl-3-(4-methylpent-4-enyl)-2,3,3a,6a-tetrahydrocyclopenta[b]furan.

Molecular Properties

Compound Name(3S,3aS,6aS)-4-ethenyl-6,6-dimethyl-3-(4-methylpent-4-enyl)-2,3,3a,6a-tetrahydrocyclopenta[b]furan
PubChem CID11817460
Molecular FormulaC17H26O
Molecular Weight246.39 g/mol
Exact Mass246.20
IUPAC Name(3S,3aS,6aS)-4-ethenyl-6,6-dimethyl-3-(4-methylpent-4-enyl)-2,3,3a,6a-tetrahydrocyclopenta[b]furan
SMILESC=CC1=CC(C)(C)[C@H]2OC[C@@H](CCCC(=C)C)[C@@H]12
InChIInChI=1S/C17H26O/c1-6-13-10-17(4,5)16-15(13)14(11-18-16)9-7-8-12(2)3/h6,10,14-16H,1-2,7-9,11H2,3-5H3/t14-,15-,16+/m1/s1
InChIKeyUKCFHBGYAYWNHT-OAGGEKHMSA-N
XLogP4.52
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.39
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

Vitispirane
CID 6450832
Vitispirane A
CID 15624540
cis-Vitispirane
CID 91748031
(2S,5S)-2,6,6-trimethyl-10-methylidene-1-oxaspiro[4.5]dec-8-ene
CID 15624541
Clavufuranolide B
CID 171119628
Clavufuranolide C
CID 171119629
6-Cyclohexa-2,4-dien-1-yl-8-fluoro-3,3-dimethyl-2,3a,4a,7,8,8a-hexahydrocyclopenta[b][1]benzofuran
CID 167073814
(1S,4S,8Z,13S)-5,5,9-trimethyl-3-oxatricyclo[5.5.1.04,13]trideca-6,8-diene
CID 11390349
3-Isopropyl-2-(3-methyl-cyclopent-2-enyl)-tetrahydrofuran
CID 102012177
(2S,3R)-2-butyl-3-[(1E)-2-methylbuta-1,3-dienyl]oxolane
CID 134968921
(2S,3R)-3-[(1E)-2-methylbuta-1,3-dienyl]-2-(2-methylpropyl)oxolane
CID 134968959
(2R,3R)-2-tert-butyl-3-[(1E)-2-methylbuta-1,3-dienyl]oxolane
CID 134969003

Frequently Asked Questions

What is the IUPAC name of (3S,3aS,6aS)-4-ethenyl-6,6-dimethyl-3-(4-methylpent-4-enyl)-2,3,3a,6a-tetrahydrocyclopenta[b]furan?
The IUPAC name of (3S,3aS,6aS)-4-ethenyl-6,6-dimethyl-3-(4-methylpent-4-enyl)-2,3,3a,6a-tetrahydrocyclopenta[b]furan (CID 11817460) is (3S,3aS,6aS)-4-ethenyl-6,6-dimethyl-3-(4-methylpent-4-enyl)-2,3,3a,6a-tetrahydrocyclopenta[b]furan.
What is the SMILES notation for (3S,3aS,6aS)-4-ethenyl-6,6-dimethyl-3-(4-methylpent-4-enyl)-2,3,3a,6a-tetrahydrocyclopenta[b]furan?
The canonical SMILES for (3S,3aS,6aS)-4-ethenyl-6,6-dimethyl-3-(4-methylpent-4-enyl)-2,3,3a,6a-tetrahydrocyclopenta[b]furan is C=CC1=CC(C)(C)[C@H]2OC[C@@H](CCCC(=C)C)[C@@H]12.
What is the InChIKey of (3S,3aS,6aS)-4-ethenyl-6,6-dimethyl-3-(4-methylpent-4-enyl)-2,3,3a,6a-tetrahydrocyclopenta[b]furan?
The InChIKey is UKCFHBGYAYWNHT-OAGGEKHMSA-N. The full InChI is InChI=1S/C17H26O/c1-6-13-10-17(4,5)16-15(13)14(11-18-16)9-7-8-12(2)3/h6,10,14-16H,1-2,7-9,11H2,3-5H3/t14-,15-,16+/m1/s1.
What are the key properties of (3S,3aS,6aS)-4-ethenyl-6,6-dimethyl-3-(4-methylpent-4-enyl)-2,3,3a,6a-tetrahydrocyclopenta[b]furan?
(3S,3aS,6aS)-4-ethenyl-6,6-dimethyl-3-(4-methylpent-4-enyl)-2,3,3a,6a-tetrahydrocyclopenta[b]furan has a molecular weight of 246.39 g/mol, XLogP of 4.52, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aS,6aS)-4-ethenyl-6,6-dimethyl-3-(4-methylpent-4-enyl)-2,3,3a,6a-tetrahydrocyclopenta[b]furan is sourced from PubChem (CID 11817460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).