(3R,6aR)-3-but-3-enyl-4-prop-1-en-2-yl-1,3,6,6a-tetrahydrocyclopenta[c]furan-5-one

C14H18O2 — CID 135042519

IUPAC(3R,6aR)-3-but-3-enyl-4-prop-1-en-2-yl-1,3,6,6a-tetrahydrocyclopenta[c]furan-5-one
SMILESC=CCC[C@H]1OC[C@@H]2CC(=O)C(C(=C)C)=C21
InChIInChI=1S/C14H18O2/c1-4-5-6-12-14-10(8-16-12)7-11(15)13(14)9(2)3/h4,10,12H,1-2,5-8H2,3H3/t10-,12+/m0/s1
InChIKeyDUYZZFUDNVUINT-CMPLNLGQSA-N
MW218.30 g/mol
LogP2.81
Rot. Bonds4

About (3R,6aR)-3-but-3-enyl-4-prop-1-en-2-yl-1,3,6,6a-tetrahydrocyclopenta[c]furan-5-one

(3R,6aR)-3-but-3-enyl-4-prop-1-en-2-yl-1,3,6,6a-tetrahydrocyclopenta[c]furan-5-one (PubChem CID 135042519) has the molecular formula C14H18O2 and a molecular weight of 218.30 g/mol. Its IUPAC name is (3R,6aR)-3-but-3-enyl-4-prop-1-en-2-yl-1,3,6,6a-tetrahydrocyclopenta[c]furan-5-one.

Molecular Properties

Compound Name(3R,6aR)-3-but-3-enyl-4-prop-1-en-2-yl-1,3,6,6a-tetrahydrocyclopenta[c]furan-5-one
PubChem CID135042519
Molecular FormulaC14H18O2
Molecular Weight218.30 g/mol
Exact Mass218.13
IUPAC Name(3R,6aR)-3-but-3-enyl-4-prop-1-en-2-yl-1,3,6,6a-tetrahydrocyclopenta[c]furan-5-one
SMILESC=CCC[C@H]1OC[C@@H]2CC(=O)C(C(=C)C)=C21
InChIInChI=1S/C14H18O2/c1-4-5-6-12-14-10(8-16-12)7-11(15)13(14)9(2)3/h4,10,12H,1-2,5-8H2,3H3/t10-,12+/m0/s1
InChIKeyDUYZZFUDNVUINT-CMPLNLGQSA-N
XLogP2.81
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.30
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R,6aR)-3-but-3-enyl-4-prop-1-en-2-yl-1,3,6,6a-tetrahydrocyclopenta[c]furan-5-one?
The IUPAC name of (3R,6aR)-3-but-3-enyl-4-prop-1-en-2-yl-1,3,6,6a-tetrahydrocyclopenta[c]furan-5-one (CID 135042519) is (3R,6aR)-3-but-3-enyl-4-prop-1-en-2-yl-1,3,6,6a-tetrahydrocyclopenta[c]furan-5-one.
What is the SMILES notation for (3R,6aR)-3-but-3-enyl-4-prop-1-en-2-yl-1,3,6,6a-tetrahydrocyclopenta[c]furan-5-one?
The canonical SMILES for (3R,6aR)-3-but-3-enyl-4-prop-1-en-2-yl-1,3,6,6a-tetrahydrocyclopenta[c]furan-5-one is C=CCC[C@H]1OC[C@@H]2CC(=O)C(C(=C)C)=C21.
What is the InChIKey of (3R,6aR)-3-but-3-enyl-4-prop-1-en-2-yl-1,3,6,6a-tetrahydrocyclopenta[c]furan-5-one?
The InChIKey is DUYZZFUDNVUINT-CMPLNLGQSA-N. The full InChI is InChI=1S/C14H18O2/c1-4-5-6-12-14-10(8-16-12)7-11(15)13(14)9(2)3/h4,10,12H,1-2,5-8H2,3H3/t10-,12+/m0/s1.
What are the key properties of (3R,6aR)-3-but-3-enyl-4-prop-1-en-2-yl-1,3,6,6a-tetrahydrocyclopenta[c]furan-5-one?
(3R,6aR)-3-but-3-enyl-4-prop-1-en-2-yl-1,3,6,6a-tetrahydrocyclopenta[c]furan-5-one has a molecular weight of 218.30 g/mol, XLogP of 2.81, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,6aR)-3-but-3-enyl-4-prop-1-en-2-yl-1,3,6,6a-tetrahydrocyclopenta[c]furan-5-one is sourced from PubChem (CID 135042519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).