(3aR,4S,7aR)-4-ethenyl-4,7a-dimethyl-3a,5,6,7-tetrahydro-3H-1-benzofuran-2-one

C12H18O2 — CID 10899515

IUPAC(3aR,4S,7aR)-4-ethenyl-4,7a-dimethyl-3a,5,6,7-tetrahydro-3H-1-benzofuran-2-one
SMILESC=C[C@]1(C)CCC[C@@]2(C)OC(=O)C[C@@H]21
InChIInChI=1S/C12H18O2/c1-4-11(2)6-5-7-12(3)9(11)8-10(13)14-12/h4,9H,1,5-8H2,2-3H3/t9-,11-,12-/m1/s1
InChIKeyVWOPTUCATATVGQ-YUSALJHKSA-N
MW194.27 g/mol
LogP2.68
Rot. Bonds1

About (3aR,4S,7aR)-4-ethenyl-4,7a-dimethyl-3a,5,6,7-tetrahydro-3H-1-benzofuran-2-one

(3aR,4S,7aR)-4-ethenyl-4,7a-dimethyl-3a,5,6,7-tetrahydro-3H-1-benzofuran-2-one (PubChem CID 10899515) has the molecular formula C12H18O2 and a molecular weight of 194.27 g/mol. Its IUPAC name is (3aR,4S,7aR)-4-ethenyl-4,7a-dimethyl-3a,5,6,7-tetrahydro-3H-1-benzofuran-2-one.

Molecular Properties

Compound Name(3aR,4S,7aR)-4-ethenyl-4,7a-dimethyl-3a,5,6,7-tetrahydro-3H-1-benzofuran-2-one
PubChem CID10899515
Molecular FormulaC12H18O2
Molecular Weight194.27 g/mol
Exact Mass194.13
IUPAC Name(3aR,4S,7aR)-4-ethenyl-4,7a-dimethyl-3a,5,6,7-tetrahydro-3H-1-benzofuran-2-one
SMILESC=C[C@]1(C)CCC[C@@]2(C)OC(=O)C[C@@H]21
InChIInChI=1S/C12H18O2/c1-4-11(2)6-5-7-12(3)9(11)8-10(13)14-12/h4,9H,1,5-8H2,2-3H3/t9-,11-,12-/m1/s1
InChIKeyVWOPTUCATATVGQ-YUSALJHKSA-N
XLogP2.68
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.27
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Saussurea lactone
CID 556963
Tetrahydroactinidiolide
CID 536454
Negombatolactone
CID 46939593
Callitrin
CID 14038380
Epianastrephin
CID 10856363
Anastrephin
CID 10976370
(3S,3aS,6S,7S,7aR)-6-ethenyl-3,6-dimethyl-7-prop-1-en-2-yl-3,3a,4,5,7,7a-hexahydro-1-benzofuran-2-one
CID 12315341
(3S,3aS,6S,7S,7aS)-6-Ethenylhexahydro-3,6-dimethyl-7-(1-methylethenyl)-2(3H)-benzofuranone
CID 11160662
(3R,6R,7R,7aS)-6-ethenyl-3,6-dimethyl-7-prop-1-en-2-yl-3,3a,4,5,7,7a-hexahydro-1-benzofuran-2-one
CID 6325974
(3aR,4R,7aR)-4-ethenyl-4,7a-dimethyl-3a,5,6,7-tetrahydro-3H-1-benzofuran-2-one
CID 10878037
6-Ethenyl-3,6-dimethyl-5-prop-1-en-2-yl-3,3a,4,5,7,7a-hexahydro-1-benzofuran-2-one
CID 14038379
KRIBB-BP005m
CID 139585342

Frequently Asked Questions

What is the IUPAC name of (3aR,4S,7aR)-4-ethenyl-4,7a-dimethyl-3a,5,6,7-tetrahydro-3H-1-benzofuran-2-one?
The IUPAC name of (3aR,4S,7aR)-4-ethenyl-4,7a-dimethyl-3a,5,6,7-tetrahydro-3H-1-benzofuran-2-one (CID 10899515) is (3aR,4S,7aR)-4-ethenyl-4,7a-dimethyl-3a,5,6,7-tetrahydro-3H-1-benzofuran-2-one.
What is the SMILES notation for (3aR,4S,7aR)-4-ethenyl-4,7a-dimethyl-3a,5,6,7-tetrahydro-3H-1-benzofuran-2-one?
The canonical SMILES for (3aR,4S,7aR)-4-ethenyl-4,7a-dimethyl-3a,5,6,7-tetrahydro-3H-1-benzofuran-2-one is C=C[C@]1(C)CCC[C@@]2(C)OC(=O)C[C@@H]21.
What is the InChIKey of (3aR,4S,7aR)-4-ethenyl-4,7a-dimethyl-3a,5,6,7-tetrahydro-3H-1-benzofuran-2-one?
The InChIKey is VWOPTUCATATVGQ-YUSALJHKSA-N. The full InChI is InChI=1S/C12H18O2/c1-4-11(2)6-5-7-12(3)9(11)8-10(13)14-12/h4,9H,1,5-8H2,2-3H3/t9-,11-,12-/m1/s1.
What are the key properties of (3aR,4S,7aR)-4-ethenyl-4,7a-dimethyl-3a,5,6,7-tetrahydro-3H-1-benzofuran-2-one?
(3aR,4S,7aR)-4-ethenyl-4,7a-dimethyl-3a,5,6,7-tetrahydro-3H-1-benzofuran-2-one has a molecular weight of 194.27 g/mol, XLogP of 2.68, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4S,7aR)-4-ethenyl-4,7a-dimethyl-3a,5,6,7-tetrahydro-3H-1-benzofuran-2-one is sourced from PubChem (CID 10899515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).