(6S)-6-ethenyl-3,6-dimethyl-5-prop-1-en-2-yl-5,7-dihydro-1-benzofuran-4-one

C15H18O2 — CID 5316218

IUPAC(6S)-6-ethenyl-3,6-dimethyl-5-prop-1-en-2-yl-5,7-dihydro-1-benzofuran-4-one
SMILESC=C[C@]1(C)Cc2occ(C)c2C(=O)C1C(=C)C
InChIInChI=1S/C15H18O2/c1-6-15(5)7-11-12(10(4)8-17-11)14(16)13(15)9(2)3/h6,8,13H,1-2,7H2,3-5H3/t13?,15-/m1/s1
InChIKeyZVMJXSJCBLRAPD-AWKYBWMHSA-N
MW230.31 g/mol
LogP3.71
Rot. Bonds2

About (6S)-6-ethenyl-3,6-dimethyl-5-prop-1-en-2-yl-5,7-dihydro-1-benzofuran-4-one

(6S)-6-ethenyl-3,6-dimethyl-5-prop-1-en-2-yl-5,7-dihydro-1-benzofuran-4-one (PubChem CID 5316218) has the molecular formula C15H18O2 and a molecular weight of 230.31 g/mol. Its IUPAC name is (6S)-6-ethenyl-3,6-dimethyl-5-prop-1-en-2-yl-5,7-dihydro-1-benzofuran-4-one.

Molecular Properties

Compound Name(6S)-6-ethenyl-3,6-dimethyl-5-prop-1-en-2-yl-5,7-dihydro-1-benzofuran-4-one
PubChem CID5316218
Molecular FormulaC15H18O2
Molecular Weight230.31 g/mol
Exact Mass230.13
IUPAC Name(6S)-6-ethenyl-3,6-dimethyl-5-prop-1-en-2-yl-5,7-dihydro-1-benzofuran-4-one
SMILESC=C[C@]1(C)Cc2occ(C)c2C(=O)C1C(=C)C
InChIInChI=1S/C15H18O2/c1-6-15(5)7-11-12(10(4)8-17-11)14(16)13(15)9(2)3/h6,8,13H,1-2,7H2,3-5H3/t13?,15-/m1/s1
InChIKeyZVMJXSJCBLRAPD-AWKYBWMHSA-N
XLogP3.71
TPSA30.21 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.31
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

(6S)-6-ethenyl-3,6-dimethyl-5-propan-2-ylidene-7H-1-benzofuran-4-one
CID 90900855
(4aR,5S,8S,8aR)-5,8-dihydroxy-3,5,8a-trimethyl-6,7,8,9-tetrahydro-4aH-benzo[f][1]benzofuran-4-one
CID 162914364
trans-(2R,3S)-3-ethenyl-3-methyl-6-propan-2-ylidene-2-prop-1-en-2-ylcyclohexan-1-one
CID 22294567
6-(hydroxymethyl)-3,6-dimethyl-5,7-dihydro-1-benzofuran-4-one
CID 24975392
(6R,8R,8aR)-6,8-dihydroxy-3,5,8a-trimethyl-6,7,8,9-tetrahydrobenzo[f][1]benzofuran-4-one
CID 122233729
4,9,13-trimethyl-6-oxatetracyclo[7.4.0.03,7.010,12]trideca-1(13),3(7),4-trien-2-one
CID 75144765
[(4R,5R)-5-ethenyl-5-methyl-4-prop-1-en-2-ylcyclohexen-1-yl] acetate
CID 11074921
5-ethenyl-2-hydroxy-5-methyl-2-propan-2-yl-6-prop-1-en-2-ylcyclohexan-1-one
CID 162987528
(3R,6S,7S)-6-ethenyl-2,2,6-trimethyl-7-prop-1-en-2-yl-1-oxaspiro[2.5]octan-4-one
CID 53309863
(4aR,5S,8R,8aR)-8-hydroxy-3,4a,5-trimethyl-5,6,7,8,8a,9-hexahydrobenzo[f][1]benzofuran-4-one
CID 15381916
6-(hydroxymethyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-4-one
CID 82409164
(3S,3aR,4S,6S,7S,7aR)-6-ethenyl-4-hydroxy-3,6-dimethyl-7-prop-1-en-2-yl-3,3a,4,5,7,7a-hexahydro-1-benzofuran-2-one
CID 131883150

Frequently Asked Questions

What is the IUPAC name of (6S)-6-ethenyl-3,6-dimethyl-5-prop-1-en-2-yl-5,7-dihydro-1-benzofuran-4-one?
The IUPAC name of (6S)-6-ethenyl-3,6-dimethyl-5-prop-1-en-2-yl-5,7-dihydro-1-benzofuran-4-one (CID 5316218) is (6S)-6-ethenyl-3,6-dimethyl-5-prop-1-en-2-yl-5,7-dihydro-1-benzofuran-4-one.
What is the SMILES notation for (6S)-6-ethenyl-3,6-dimethyl-5-prop-1-en-2-yl-5,7-dihydro-1-benzofuran-4-one?
The canonical SMILES for (6S)-6-ethenyl-3,6-dimethyl-5-prop-1-en-2-yl-5,7-dihydro-1-benzofuran-4-one is C=C[C@]1(C)Cc2occ(C)c2C(=O)C1C(=C)C.
What is the InChIKey of (6S)-6-ethenyl-3,6-dimethyl-5-prop-1-en-2-yl-5,7-dihydro-1-benzofuran-4-one?
The InChIKey is ZVMJXSJCBLRAPD-AWKYBWMHSA-N. The full InChI is InChI=1S/C15H18O2/c1-6-15(5)7-11-12(10(4)8-17-11)14(16)13(15)9(2)3/h6,8,13H,1-2,7H2,3-5H3/t13?,15-/m1/s1.
What are the key properties of (6S)-6-ethenyl-3,6-dimethyl-5-prop-1-en-2-yl-5,7-dihydro-1-benzofuran-4-one?
(6S)-6-ethenyl-3,6-dimethyl-5-prop-1-en-2-yl-5,7-dihydro-1-benzofuran-4-one has a molecular weight of 230.31 g/mol, XLogP of 3.71, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-6-ethenyl-3,6-dimethyl-5-prop-1-en-2-yl-5,7-dihydro-1-benzofuran-4-one is sourced from PubChem (CID 5316218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).